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  1. Third-Parties
  2. MatprojStructure
  3. mp-1203902

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-1203902
  • Created at: Sept. 4, 2022, 2:46 p.m.
  • Last updated at: Nov. 28, 2021, 1:37 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 66
  • Number of elements: 5
  • Element list: ['Co', 'As', 'S', 'N', 'F']
  • Chemical System: As-Co-F-N-S
  • Density: 2.1738345170888493
  • Atomic Density: 0.05222668071559655
  • Unit Cell Volume: 1263.7218964652734
  • Molar Volume: 11.530774457587915
  • Full Formula: Co2 As4 S12 N12 F36
  • Reduced Formula: CoAs2S6(NF3)6
  • Formula Anonymous: AB2C6D6E18
  • Spacegroup Number: 14
  • Spacegroup Symbol: P12_1/c1
  • Crystal System: monoclinic
  • Pointgroup: 2/m

Thermodynamics:

  • Final energy: -345.86014522
  • Final energy per atom: -5.240305230606061
  • 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.