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  1. Third-Parties
  2. MatprojStructure
  3. mp-1214968

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-1214968
  • Created at: Sept. 4, 2022, 2:42 p.m.
  • Last updated at: Nov. 28, 2021, 1:35 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 38
  • Number of elements: 5
  • Element list: ['Be', 'Ni', 'N', 'O', 'F']
  • Chemical System: Be-F-N-Ni-O
  • Density: 1.9411745517089416
  • Atomic Density: 0.0629717006596024
  • Unit Cell Volume: 603.445668482283
  • Molar Volume: 9.563249359506852
  • Full Formula: Be4 Ni2 N4 O12 F16
  • Reduced Formula: Be2NiN2(O3F4)2
  • Formula Anonymous: AB2C2D6E8
  • Spacegroup Number: 14
  • Spacegroup Symbol: P12_1/c1
  • Crystal System: monoclinic
  • Pointgroup: 2/m

Thermodynamics:

  • Final energy: -179.00485891
  • Final energy per atom: -4.710654181842105
  • 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.