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  1. Third-Parties
  2. MatprojStructure
  3. mp-647549

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-647549
  • Created at: Sept. 4, 2022, 2:39 p.m.
  • Last updated at: Nov. 28, 2021, 1:34 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 128
  • Number of elements: 4
  • Element list: ['C', 'Se', 'Cl', 'F']
  • Chemical System: C-Cl-F-Se
  • Density: 2.270229793533992
  • Atomic Density: 0.043005282967947436
  • Unit Cell Volume: 2976.3785090171496
  • Molar Volume: 14.003258075265784
  • Full Formula: C16 Se16 Cl48 F48
  • Reduced Formula: CSe(ClF)3
  • Formula Anonymous: ABC3D3
  • Spacegroup Number: 61
  • Spacegroup Symbol: Pbca
  • Crystal System: orthorhombic
  • Pointgroup: mmm

Thermodynamics:

  • Final energy: -550.53575814
  • Final energy per atom: -4.30106061046875
  • 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.