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  1. Third-Parties
  2. MatprojStructure
  3. mp-505457

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-505457
  • Created at: Sept. 4, 2022, 2:39 p.m.
  • Last updated at: Nov. 28, 2021, 1:34 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 36
  • Number of elements: 5
  • Element list: ['Ca', 'Ni', 'As', 'H', 'O']
  • Chemical System: As-Ca-H-Ni-O
  • Density: 4.1556526461384715
  • Atomic Density: 0.0884315463015708
  • Unit Cell Volume: 407.0945438094249
  • Molar Volume: 6.8099462373565105
  • Full Formula: Ca4 Ni4 As4 H4 O20
  • Reduced Formula: CaNiAsHO5
  • Formula Anonymous: ABCDE5
  • Spacegroup Number: 19
  • Spacegroup Symbol: P2_12_121
  • Crystal System: orthorhombic
  • Pointgroup: 222

Thermodynamics:

  • Final energy: -236.53386471
  • Final energy per atom: -6.570385130833333
  • 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.