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  1. Third-Parties
  2. MatprojStructure
  3. mp-705014

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-705014
  • 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: 184
  • Number of elements: 6
  • Element list: ['Ni', 'P', 'C', 'S', 'O', 'F']
  • Chemical System: C-F-Ni-O-P-S
  • Density: 2.1547885302532945
  • Atomic Density: 0.06340126792663141
  • Unit Cell Volume: 2902.150162247964
  • Molar Volume: 9.49845477375765
  • Full Formula: Ni8 P16 C44 S8 O12 F96
  • Reduced Formula: Ni2P4C11S2(OF8)3
  • Formula Anonymous: A2B2C3D4E11F24
  • Spacegroup Number: 60
  • Spacegroup Symbol: Pbcn
  • Crystal System: orthorhombic
  • Pointgroup: mmm

Thermodynamics:

  • Final energy: -1076.59129021
  • Final energy per atom: -5.851039620706521
  • 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.