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  1. Third-Parties
  2. MatprojStructure
  3. mp-1104428

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-1104428
  • Created at: Sept. 4, 2022, 2:46 p.m.
  • Last updated at: Nov. 28, 2021, 1:37 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 14
  • Number of elements: 4
  • Element list: ['Hf', 'Ni', 'O', 'F']
  • Chemical System: F-Hf-Ni-O
  • Density: 3.6253766935097573
  • Atomic Density: 0.06835325555471962
  • Unit Cell Volume: 204.81833507977422
  • Molar Volume: 8.810320314851758
  • Full Formula: Hf1 Ni1 O6 F6
  • Reduced Formula: HfNi(OF)6
  • Formula Anonymous: ABC6D6
  • Spacegroup Number: 148
  • Spacegroup Symbol: R-3H
  • Crystal System: trigonal
  • Pointgroup: -3

Thermodynamics:

  • Final energy: -72.30443402
  • Final energy per atom: -5.16460243
  • 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.