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  1. Third-Parties
  2. MatprojStructure
  3. mp-555971

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-555971
  • Created at: Sept. 4, 2022, 2:45 p.m.
  • Last updated at: Nov. 28, 2021, 1:36 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 39
  • Number of elements: 5
  • Element list: ['Zn', 'As', 'C', 'N', 'F']
  • Chemical System: As-C-F-N-Zn
  • Density: 1.96454766853865
  • Atomic Density: 0.06107690859878691
  • Unit Cell Volume: 638.5391941853227
  • Molar Volume: 9.859930533746121
  • Full Formula: Zn1 As2 C12 N12 F12
  • Reduced Formula: ZnAs2C12(NF)12
  • Formula Anonymous: AB2C12D12E12
  • Spacegroup Number: 148
  • Spacegroup Symbol: R-3H
  • Crystal System: trigonal
  • Pointgroup: -3

Thermodynamics:

  • Final energy: -270.12562833
  • Final energy per atom: -6.926298162307692
  • 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.