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  1. Third-Parties
  2. MatprojStructure
  3. mp-27724

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-27724
  • Created at: Sept. 4, 2022, 2:44 p.m.
  • Last updated at: Nov. 28, 2021, 1:36 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 6
  • Number of elements: 3
  • Element list: ['B', 'P', 'S']
  • Chemical System: B-P-S
  • Density: 1.6117612325409583
  • Atomic Density: 0.03424834579930319
  • Unit Cell Volume: 175.19094309431068
  • Molar Volume: 17.58374198651815
  • Full Formula: B1 P1 S4
  • Reduced Formula: BPS4
  • Formula Anonymous: ABC4
  • Spacegroup Number: 23
  • Spacegroup Symbol: I222
  • Crystal System: orthorhombic
  • Pointgroup: 222

Thermodynamics:

  • Final energy: -32.51667309
  • Final energy per atom: -5.419445515
  • 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.