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  1. Third-Parties
  2. MatprojStructure
  3. mp-637112

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-637112
  • Created at: Sept. 4, 2022, 2:42 p.m.
  • Last updated at: Nov. 28, 2021, 1:35 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 90
  • Number of elements: 4
  • Element list: ['As', 'S', 'I', 'F']
  • Chemical System: As-F-I-S
  • Density: 2.561114661454322
  • Atomic Density: 0.042821229624606855
  • Unit Cell Volume: 2101.7612242569107
  • Molar Volume: 14.063446595983383
  • Full Formula: As6 S42 I6 F36
  • Reduced Formula: AsS7IF6
  • Formula Anonymous: ABC6D7
  • Spacegroup Number: 2
  • Spacegroup Symbol: P-1
  • Crystal System: triclinic
  • Pointgroup: -1

Thermodynamics:

  • Final energy: -386.96180318
  • Final energy per atom: -4.299575590888889
  • 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.