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  1. Third-Parties
  2. MatprojStructure
  3. mp-849788

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-849788
  • 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: 184
  • Number of elements: 4
  • Element list: ['Ni', 'P', 'H', 'O']
  • Chemical System: H-Ni-O-P
  • Density: 2.1294912996889988
  • Atomic Density: 0.12001862239298407
  • Unit Cell Volume: 1533.0954174554506
  • Molar Volume: 5.0176719578411335
  • Full Formula: Ni8 P8 H96 O72
  • Reduced Formula: NiP(H4O3)3
  • Formula Anonymous: ABC9D12
  • Spacegroup Number: 58
  • Spacegroup Symbol: Pnnm
  • Crystal System: orthorhombic
  • Pointgroup: mmm

Thermodynamics:

  • Final energy: -1023.51320381
  • Final energy per atom: -5.562571759836957
  • 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.