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  1. Third-Parties
  2. MatprojStructure
  3. mp-643710

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-643710
  • Created at: Sept. 4, 2022, 2:40 p.m.
  • Last updated at: Nov. 28, 2021, 1:34 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 28
  • Number of elements: 4
  • Element list: ['Cs', 'B', 'H', 'I']
  • Chemical System: B-Cs-H-I
  • Density: 2.673179189261516
  • Atomic Density: 0.06753353769836982
  • Unit Cell Volume: 414.60881443910915
  • Molar Volume: 8.917259431746556
  • Full Formula: Cs3 B12 H12 I1
  • Reduced Formula: Cs3B12H12I
  • Formula Anonymous: AB3C12D12
  • Spacegroup Number: 166
  • Spacegroup Symbol: R-3mH
  • Crystal System: trigonal
  • Pointgroup: -3m

Thermodynamics:

  • Final energy: -138.5178626
  • Final energy per atom: -4.947066521428572
  • 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.