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  1. Third-Parties
  2. MatprojStructure
  3. mp-643036

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-643036
  • Created at: Sept. 4, 2022, 2:48 p.m.
  • Last updated at: Nov. 28, 2021, 1:38 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 16
  • Number of elements: 4
  • Element list: ['Ba', 'H', 'Br', 'O']
  • Chemical System: Ba-Br-H-O
  • Density: 4.306691109752341
  • Atomic Density: 0.04428907766633244
  • Unit Cell Volume: 361.2628856383442
  • Molar Volume: 13.597349679236821
  • Full Formula: Ba4 H4 Br4 O4
  • Reduced Formula: BaHBrO
  • Formula Anonymous: ABCD
  • Spacegroup Number: 62
  • Spacegroup Symbol: Pnma
  • Crystal System: orthorhombic
  • Pointgroup: mmm

Thermodynamics:

  • Final energy: -84.42601947
  • Final energy per atom: -5.276626216875
  • 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.