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  1. Third-Parties
  2. MatprojStructure
  3. mp-1199451

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-1199451
  • Created at: Sept. 4, 2022, 2:40 p.m.
  • Last updated at: Nov. 28, 2021, 1:35 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 250
  • Number of elements: 2
  • Element list: ['B', 'S']
  • Chemical System: B-S
  • Density: 2.412314454578311
  • Atomic Density: 0.06165195688174686
  • Unit Cell Volume: 4055.021326890224
  • Molar Volume: 9.767963686133962
  • Full Formula: B100 S150
  • Reduced Formula: B2S3
  • Formula Anonymous: A2B3
  • Spacegroup Number: 88
  • Spacegroup Symbol: I4_1/a
  • Crystal System: tetragonal
  • Pointgroup: 4/m

Thermodynamics:

  • Final energy: -1472.24775689
  • Final energy per atom: -5.8889910275599995
  • 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.