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  1. Third-Parties
  2. MatprojStructure
  3. mp-1195112

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-1195112
  • 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: 206
  • Number of elements: 5
  • Element list: ['Ba', 'B', 'P', 'H', 'O']
  • Chemical System: B-Ba-H-O-P
  • Density: 3.686448016370536
  • Atomic Density: 0.08202741580209702
  • Unit Cell Volume: 2511.355477746669
  • Molar Volume: 7.341619507469654
  • Full Formula: Ba22 B52 P4 H12 O116
  • Reduced Formula: Ba11B26P2(H3O29)2
  • Formula Anonymous: A2B6C11D26E58
  • Spacegroup Number: 14
  • Spacegroup Symbol: P12_1/c1
  • Crystal System: monoclinic
  • Pointgroup: 2/m

Thermodynamics:

  • Final energy: -1628.58433923
  • Final energy per atom: -7.905749219563107
  • 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.