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  1. Third-Parties
  2. MatprojStructure
  3. mp-1196410

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-1196410
  • Created at: Sept. 4, 2022, 2:41 p.m.
  • Last updated at: Nov. 28, 2021, 1:35 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 76
  • Number of elements: 5
  • Element list: ['Na', 'Cu', 'Se', 'Cl', 'O']
  • Chemical System: Cl-Cu-Na-O-Se
  • Density: 3.8958681836112206
  • Atomic Density: 0.0608146702339239
  • Unit Cell Volume: 1249.6984643288479
  • Molar Volume: 9.902447447031792
  • Full Formula: Na4 Cu20 Se8 Cl12 O32
  • Reduced Formula: NaCu5Se2Cl3O8
  • Formula Anonymous: AB2C3D5E8
  • Spacegroup Number: 62
  • Spacegroup Symbol: Pnma
  • Crystal System: orthorhombic
  • Pointgroup: mmm

Thermodynamics:

  • Final energy: -382.53361266
  • Final energy per atom: -5.033337008684211
  • 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.