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  1. Third-Parties
  2. MatprojStructure
  3. mp-558558

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-558558
  • 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: 44
  • Number of elements: 4
  • Element list: ['Ca', 'W', 'Cl', 'O']
  • Chemical System: Ca-Cl-O-W
  • Density: 3.9432722935343447
  • Atomic Density: 0.05741308878551251
  • Unit Cell Volume: 766.3757678040632
  • Molar Volume: 10.489142610838966
  • Full Formula: Ca12 W4 Cl8 O20
  • Reduced Formula: Ca3WCl2O5
  • Formula Anonymous: AB2C3D5
  • Spacegroup Number: 62
  • Spacegroup Symbol: Pnma
  • Crystal System: orthorhombic
  • Pointgroup: mmm

Thermodynamics:

  • Final energy: -318.36266649
  • Final energy per atom: -7.235515147499999
  • 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.