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  1. Third-Parties
  2. MatprojStructure
  3. mp-1202707

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-1202707
  • 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: 96
  • Number of elements: 4
  • Element list: ['B', 'H', 'C', 'I']
  • Chemical System: B-C-H-I
  • Density: 1.6679001446772272
  • Atomic Density: 0.06087168956784871
  • Unit Cell Volume: 1577.0878167098783
  • Molar Volume: 9.893171690737466
  • Full Formula: B40 H40 C8 I8
  • Reduced Formula: B5H5CI
  • Formula Anonymous: ABC5D5
  • Spacegroup Number: 14
  • Spacegroup Symbol: P12_1/c1
  • Crystal System: monoclinic
  • Pointgroup: 2/m

Thermodynamics:

  • Final energy: -511.93045795
  • Final energy per atom: -5.332608936979167
  • 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.