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  1. Third-Parties
  2. MatprojStructure
  3. mp-29074

Entry Data

Table mix-ins: ['Structure', 'Thermodynamics'] Extra columns: ['energy_uncorrected', 'band_gap', 'is_gap_direct', 'is_magnetic', 'total_magnetization', 'is_theoretical']

Base Information:

  • Database Entry ID: mp-29074
  • Created at: Sept. 4, 2022, 2:39 p.m.
  • Last updated at: Nov. 28, 2021, 1:34 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 84
  • Number of elements: 3
  • Element list: ['Te', 'As', 'F']
  • Chemical System: As-F-Te
  • Density: 4.442061483896686
  • Atomic Density: 0.044197835222212316
  • Unit Cell Volume: 1900.5455714669138
  • Molar Volume: 13.625420181152851
  • Full Formula: Te28 As8 F48
  • Reduced Formula: Te7As2F12
  • Formula Anonymous: A2B7C12
  • Spacegroup Number: 62
  • Spacegroup Symbol: Pnma
  • Crystal System: orthorhombic
  • Pointgroup: mmm

Thermodynamics:

  • Final energy: -362.84029037
  • Final energy per atom: -4.319527266309524
  • Energy above hull: None
  • Is thermodynamically stable?: None
  • Decomposes to: None
  • Formation energy None
  • Formation energy per atom: None
Note: stabilities and hull energies are updated on a running schedule, so newer materials may have these fields blank.