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  1. Third-Parties
  2. MatprojStructure
  3. mp-1201361

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-1201361
  • Created at: Sept. 4, 2022, 2:47 p.m.
  • Last updated at: Nov. 28, 2021, 1:38 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 200
  • Number of elements: 4
  • Element list: ['Cs', 'B', 'H', 'N']
  • Chemical System: B-Cs-H-N
  • Density: 1.5107794141928697
  • Atomic Density: 0.0892285809254164
  • Unit Cell Volume: 2241.4342795294956
  • Molar Volume: 6.749116367807905
  • Full Formula: Cs8 B48 H120 N24
  • Reduced Formula: CsB6(H5N)3
  • Formula Anonymous: AB3C6D15
  • Spacegroup Number: 61
  • Spacegroup Symbol: Pbca
  • Crystal System: orthorhombic
  • Pointgroup: mmm

Thermodynamics:

  • Final energy: -1015.02816264
  • Final energy per atom: -5.0751408132
  • 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.