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  1. Third-Parties
  2. MatprojStructure
  3. mp-540624

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-540624
  • Created at: Sept. 4, 2022, 2:47 p.m.
  • Last updated at: Nov. 28, 2021, 1:37 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 60
  • Number of elements: 4
  • Element list: ['Ni', 'H', 'I', 'O']
  • Chemical System: H-I-Ni-O
  • Density: 3.7905476874311295
  • Atomic Density: 0.07702713321402439
  • Unit Cell Volume: 778.9462945905892
  • Molar Volume: 7.818207050841592
  • Full Formula: Ni4 H16 I8 O32
  • Reduced Formula: NiH4(IO4)2
  • Formula Anonymous: AB2C4D8
  • Spacegroup Number: 61
  • Spacegroup Symbol: Pbca
  • Crystal System: orthorhombic
  • Pointgroup: mmm

Thermodynamics:

  • Final energy: -312.79925017000005
  • Final energy per atom: -5.213320836166668
  • 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.