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  1. Third-Parties
  2. MatprojStructure
  3. mp-758920

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-758920
  • Created at: Sept. 4, 2022, 2:41 p.m.
  • Last updated at: Nov. 28, 2021, 1:35 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 82
  • Number of elements: 5
  • Element list: ['Ba', 'V', 'P', 'H', 'O']
  • Chemical System: Ba-H-O-P-V
  • Density: 3.703025636428297
  • Atomic Density: 0.08390129429857114
  • Unit Cell Volume: 977.3389157525365
  • Molar Volume: 7.177649415716533
  • Full Formula: Ba6 V4 P12 H12 O48
  • Reduced Formula: Ba3V2P6(HO4)6
  • Formula Anonymous: A2B3C6D6E24
  • Spacegroup Number: 167
  • Spacegroup Symbol: R-3cH
  • Crystal System: trigonal
  • Pointgroup: -3m

Thermodynamics:

  • Final energy: -603.32491076
  • Final energy per atom: -7.3576208629268285
  • 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.