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  1. Third-Parties
  2. MatprojStructure
  3. mp-1204693

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-1204693
  • 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: 260
  • Number of elements: 4
  • Element list: ['Ba', 'In', 'S', 'F']
  • Chemical System: Ba-F-In-S
  • Density: 4.500447797011929
  • Atomic Density: 0.03998513210162641
  • Unit Cell Volume: 6502.416931853138
  • Molar Volume: 15.06095001685651
  • Full Formula: Ba72 In32 S84 F72
  • Reduced Formula: Ba18In8(S7F6)3
  • Formula Anonymous: A8B18C18D21
  • Spacegroup Number: 138
  • Spacegroup Symbol: P4_2/ncm
  • Crystal System: tetragonal
  • Pointgroup: 4/mmm

Thermodynamics:

  • Final energy: -1405.9236205
  • Final energy per atom: -5.407398540384615
  • 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.