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  1. Third-Parties
  2. MatprojStructure
  3. mp-779221

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-779221
  • 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: 68
  • Number of elements: 4
  • Element list: ['P', 'H', 'C', 'Br']
  • Chemical System: Br-C-H-P
  • Density: 2.2828678981010193
  • Atomic Density: 0.06739811467393983
  • Unit Cell Volume: 1008.9302991481585
  • Molar Volume: 8.935176880145763
  • Full Formula: P8 H36 C12 Br12
  • Reduced Formula: P2H9(CBr)3
  • Formula Anonymous: A2B3C3D9
  • Spacegroup Number: 14
  • Spacegroup Symbol: P12_1/c1
  • Crystal System: monoclinic
  • Pointgroup: 2/m

Thermodynamics:

  • Final energy: -320.02875497
  • Final energy per atom: -4.706305220147059
  • 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.