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  1. Third-Parties
  2. MatprojStructure
  3. mp-1104005

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-1104005
  • Created at: Sept. 4, 2022, 2:47 p.m.
  • Last updated at: Nov. 28, 2021, 1:38 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 14
  • Number of elements: 4
  • Element list: ['Zr', 'Ni', 'O', 'F']
  • Chemical System: F-Ni-O-Zr
  • Density: 2.886843735796052
  • Atomic Density: 0.06762624545840372
  • Unit Cell Volume: 207.02021685665324
  • Molar Volume: 8.905034900546362
  • Full Formula: Zr1 Ni1 O6 F6
  • Reduced Formula: ZrNi(OF)6
  • Formula Anonymous: ABC6D6
  • Spacegroup Number: 148
  • Spacegroup Symbol: R-3H
  • Crystal System: trigonal
  • Pointgroup: -3

Thermodynamics:

  • Final energy: -69.69566528
  • Final energy per atom: -4.978261805714285
  • 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.