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  1. Third-Parties
  2. MatprojStructure
  3. mp-545399

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-545399
  • Created at: Sept. 4, 2022, 2:43 p.m.
  • Last updated at: Nov. 28, 2021, 1:36 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 9
  • Number of elements: 4
  • Element list: ['Na', 'Ni', 'I', 'O']
  • Chemical System: I-Na-Ni-O
  • Density: 4.405288871699229
  • Atomic Density: 0.07838999959138654
  • Unit Cell Volume: 114.81056317021485
  • Molar Volume: 7.682281912732286
  • Full Formula: Na1 Ni1 I1 O6
  • Reduced Formula: NaNiIO6
  • Formula Anonymous: ABCD6
  • Spacegroup Number: 149
  • Spacegroup Symbol: P312
  • Crystal System: trigonal
  • Pointgroup: 312

Thermodynamics:

  • Final energy: -47.65445029
  • Final energy per atom: -5.294938921111111
  • 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.