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  1. Third-Parties
  2. MatprojStructure
  3. mp-560084

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-560084
  • 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: 148
  • Number of elements: 6
  • Element list: ['Ni', 'As', 'S', 'N', 'O', 'F']
  • Chemical System: As-F-N-Ni-O-S
  • Density: 2.430520154864912
  • Atomic Density: 0.06092389838274152
  • Unit Cell Volume: 2429.260174229516
  • Molar Volume: 9.884693724238021
  • Full Formula: Ni4 As8 S24 N16 O32 F64
  • Reduced Formula: NiAs2S6N4(OF2)8
  • Formula Anonymous: AB2C4D6E8F16
  • Spacegroup Number: 14
  • Spacegroup Symbol: P12_1/c1
  • Crystal System: monoclinic
  • Pointgroup: 2/m

Thermodynamics:

  • Final energy: -813.54871242
  • Final energy per atom: -5.496950759594594
  • 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.