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  1. Third-Parties
  2. MatprojStructure
  3. mp-706543

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-706543
  • 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: 30
  • Number of elements: 4
  • Element list: ['Ba', 'P', 'H', 'O']
  • Chemical System: Ba-H-O-P
  • Density: 2.7360016347655405
  • Atomic Density: 0.07459936537671298
  • Unit Cell Volume: 402.1481931985018
  • Molar Volume: 8.072643419403507
  • Full Formula: Ba2 P4 H8 O16
  • Reduced Formula: BaP2(HO2)4
  • Formula Anonymous: AB2C4D8
  • Spacegroup Number: 2
  • Spacegroup Symbol: P-1
  • Crystal System: triclinic
  • Pointgroup: -1

Thermodynamics:

  • Final energy: -199.96623989
  • Final energy per atom: -6.665541329666667
  • 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.