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  1. Third-Parties
  2. MatprojStructure
  3. mp-733968

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-733968
  • Created at: Sept. 4, 2022, 2:44 p.m.
  • Last updated at: Nov. 28, 2021, 1:36 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 56
  • Number of elements: 5
  • Element list: ['Ba', 'Ca', 'P', 'H', 'O']
  • Chemical System: Ba-Ca-H-O-P
  • Density: 3.5073414458781005
  • Atomic Density: 0.08005765896431602
  • Unit Cell Volume: 699.4958474236774
  • Molar Volume: 7.522254382537266
  • Full Formula: Ba4 Ca4 P8 H8 O32
  • Reduced Formula: BaCaP2(HO4)2
  • Formula Anonymous: ABC2D2E8
  • Spacegroup Number: 14
  • Spacegroup Symbol: P12_1/c1
  • Crystal System: monoclinic
  • Pointgroup: 2/m

Thermodynamics:

  • Final energy: -401.62843602
  • Final energy per atom: -7.1719363575
  • 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.