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  1. Third-Parties
  2. MatprojStructure
  3. mp-1208562

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-1208562
  • Created at: Sept. 4, 2022, 2:46 p.m.
  • Last updated at: Nov. 28, 2021, 1:37 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 96
  • Number of elements: 4
  • Element list: ['Te', 'As', 'Se', 'F']
  • Chemical System: As-F-Se-Te
  • Density: 3.9070402659280834
  • Atomic Density: 0.04146083204706864
  • Unit Cell Volume: 2315.438336862499
  • Molar Volume: 14.52489123508986
  • Full Formula: Te16 As8 Se24 F48
  • Reduced Formula: Te2As(SeF2)3
  • Formula Anonymous: AB2C3D6
  • Spacegroup Number: 60
  • Spacegroup Symbol: Pbcn
  • Crystal System: orthorhombic
  • Pointgroup: mmm

Thermodynamics:

  • Final energy: -420.29057172
  • Final energy per atom: -4.37802678875
  • 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.