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  1. Third-Parties
  2. MatprojStructure
  3. mp-23944

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-23944
  • 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: 40
  • Number of elements: 4
  • Element list: ['Ba', 'H', 'Cl', 'O']
  • Chemical System: Ba-Cl-H-O
  • Density: 2.7596102500862463
  • Atomic Density: 0.0851645749971034
  • Unit Cell Volume: 469.6788541639581
  • Molar Volume: 7.071180429427169
  • Full Formula: Ba2 H12 Cl4 O22
  • Reduced Formula: BaH6Cl2O11
  • Formula Anonymous: AB2C6D11
  • Spacegroup Number: 176
  • Spacegroup Symbol: P6_3/m
  • Crystal System: hexagonal
  • Pointgroup: 6/m

Thermodynamics:

  • Final energy: -207.75951804
  • Final energy per atom: -5.1939879509999995
  • 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.