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  1. Third-Parties
  2. MatprojStructure
  3. mp-1204631

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-1204631
  • 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: 90
  • Number of elements: 5
  • Element list: ['Ba', 'P', 'H', 'N', 'O']
  • Chemical System: Ba-H-N-O-P
  • Density: 2.2739705813679048
  • Atomic Density: 0.09018386036204225
  • Unit Cell Volume: 997.9612719914168
  • Molar Volume: 6.677625836623286
  • Full Formula: Ba2 P12 H32 N8 O36
  • Reduced Formula: BaP6H16(N2O9)2
  • Formula Anonymous: AB4C6D16E18
  • Spacegroup Number: 159
  • Spacegroup Symbol: P31c
  • Crystal System: trigonal
  • Pointgroup: 31m

Thermodynamics:

  • Final energy: -584.29304903
  • Final energy per atom: -6.492144989222222
  • 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.