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  1. Third-Parties
  2. MatprojStructure
  3. mp-695929

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-695929
  • 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: 52
  • Number of elements: 5
  • Element list: ['Cs', 'B', 'H', 'S', 'Br']
  • Chemical System: B-Br-Cs-H-S
  • Density: 2.673192511567606
  • Atomic Density: 0.061206697495157156
  • Unit Cell Volume: 849.5802277865814
  • Molar Volume: 9.839022535853188
  • Full Formula: Cs6 B12 H24 S8 Br2
  • Reduced Formula: Cs3B6H12S4Br
  • Formula Anonymous: AB3C4D6E12
  • Spacegroup Number: 186
  • Spacegroup Symbol: P6_3mc
  • Crystal System: hexagonal
  • Pointgroup: 6mm

Thermodynamics:

  • Final energy: -239.56415811
  • Final energy per atom: -4.607003040576923
  • 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.