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  1. Third-Parties
  2. MatprojStructure
  3. mp-642646

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-642646
  • Created at: Sept. 4, 2022, 2:47 p.m.
  • Last updated at: Nov. 28, 2021, 1:38 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 22
  • Number of elements: 4
  • Element list: ['Ba', 'P', 'H', 'O']
  • Chemical System: Ba-H-O-P
  • Density: 2.7705322971026423
  • Atomic Density: 0.06865964217320718
  • Unit Cell Volume: 320.42112809881473
  • Molar Volume: 8.771005163132061
  • Full Formula: Ba2 P4 H8 O8
  • Reduced Formula: BaP2(HO)4
  • Formula Anonymous: AB2C4D4
  • Spacegroup Number: 68
  • Spacegroup Symbol: Ccce1
  • Crystal System: orthorhombic
  • Pointgroup: mmm

Thermodynamics:

  • Final energy: -132.13105309
  • Final energy per atom: -6.0059569586363635
  • 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.