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  1. Third-Parties
  2. MatprojStructure
  3. mp-1214805

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-1214805
  • 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: 28
  • Number of elements: 4
  • Element list: ['As', 'Pb', 'S', 'I']
  • Chemical System: As-I-Pb-S
  • Density: 5.9664054146314704
  • Atomic Density: 0.035304083967347556
  • Unit Cell Volume: 793.1093758415303
  • Molar Volume: 17.05791535497657
  • Full Formula: As4 Pb8 S12 I4
  • Reduced Formula: AsPb2S3I
  • Formula Anonymous: ABC2D3
  • Spacegroup Number: 62
  • Spacegroup Symbol: Pnma
  • Crystal System: orthorhombic
  • Pointgroup: mmm

Thermodynamics:

  • Final energy: -123.12720961
  • Final energy per atom: -4.397400343214286
  • 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.