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Thermoelectric

Visualize and compare thermoelectric (BoltzTrap) data from JARVIS-DFT. The data is fetched by parsing JARVIS XML pages for the <main_boltz><boltztrap_info> section. Returns Seebeck coefficient, electrical conductivity, power factor, and electronic thermal conductivity for both n-type and p-type carriers (xx, yy, zz components).

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Overview

Search materials by formula, JARVIS ID, elements, space group, or property ranges. Click any result to fetch and plot the full spectrum. All search results are capped at 500 entries.

Data Source

JARVIS-DFT — BoltzTrap data parsed from JARVIS XML pages (<main_boltz><boltztrap_info> section).

Endpoints

POST /thermoelectric/search — Search materials

curl -X POST "https://atomgpt.org/thermoelectric/search" \
  -H "Authorization: Bearer sk-XYZ" \
  -H "Content-Type: application/json" \
  -H "accept: application/json" \
  -d '{
    "formula": "Si"
  }'

Search with elements:

curl -X POST "https://atomgpt.org/thermoelectric/search" \
  -H "Authorization: Bearer sk-XYZ" \
  -H "Content-Type: application/json" \
  -H "accept: application/json" \
  -d '{
    "elements": ["Ti", "O"],
    "element_mode": "all"
  }'
Field Type Default Description
formula string null Chemical formula
jid string null Exact JARVIS ID
elements list[string] null Element symbols
element_mode string "any" "any", "all", or "exact"
bandgap_min float null Min OptB88vdW band gap (eV)
bandgap_max float null Max OptB88vdW band gap (eV)
spacegroup string null Space group substring

Response fields: jid, formula, spacegroup, optb88vdw_bandgap, mbj_bandgap, magmom.

Note

Pre-filtered to materials with n-Seebeck != 'na' (materials that have BoltzTrap data).

GET /thermoelectric/data/{jid} — Fetch spectrum data

Fetch BoltzTrap thermoelectric properties by parsing the JARVIS XML page for the material.

curl "https://atomgpt.org/thermoelectric/data/JVASP-1002" \
  -H "Authorization: Bearer sk-XYZ" \
  -H "accept: application/json"

Response:

{
  "jid": "JVASP-1002",
  "formula": "Si",
  "bandgap": 0.611,
  "properties": {
    "pseeb": [230.23, 230.23, 230.23],
    "pcond": [1.2e14, 1.2e14, 1.2e14],
    "ppf": [6.35, 6.35, 6.35],
    "pkappa": [0.89, 0.89, 0.89],
    "nseeb": [-195.5, -195.5, -195.5],
    "ncond": [2.1e14, 2.1e14, 2.1e14],
    "npf": [8.02, 8.02, 8.02],
    "nkappa": [1.12, 1.12, 1.12]
  }
}

8 properties, each a 3-component vector [xx, yy, zz]: pseeb (p-Seebeck, μV/K), pcond (p-conductivity, 1/(Ω·m)), ppf (p-power factor, μW/(mK²)), pkappa (p-κ_e, W/(mK)), and the n-type equivalents. XML fetched from https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/{JID}.xml.

Python Examples

import requests

response = requests.post(
    "https://atomgpt.org/thermoelectric/search",
    headers={
        "Authorization": "Bearer sk-XYZ",
        "accept": "application/json",
        "Content-Type": "application/json",
    },
    json={"formula": "Si"},
)
data = response.json()
print(f"Found {data['total']} materials")
for m in data["results"][:5]:
    print(f"  {m['jid']}: {m['formula']}")

import requests

response = requests.get(
    "https://atomgpt.org/thermoelectric/data/JVASP-1002",
    headers={"Authorization": "Bearer sk-XYZ"},
)
data = response.json()
props = data["properties"]
print(f"{data['formula']}")
if "pseeb" in props:
    print(f"  p-Seebeck: {props['pseeb']} μV/K")
if "nseeb" in props:
    print(f"  n-Seebeck: {props['nseeb']} μV/K")

AGAPI Agent

from agapi.agents import AGAPIAgent
import os

agent = AGAPIAgent(api_key=os.environ.get("AGAPI_KEY"))
response = agent.query_sync("Show thermoelectric for Silicon")
print(response)

References