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  1. Third-Parties
  2. MatprojStructure
  3. mp-1179461

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-1179461
  • 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: 96
  • Number of elements: 5
  • Element list: ['W', 'C', 'N', 'Cl', 'O']
  • Chemical System: C-Cl-N-O-W
  • Density: 2.8840371436600183
  • Atomic Density: 0.04278223082716173
  • Unit Cell Volume: 2243.922258000889
  • Molar Volume: 14.076266346019157
  • Full Formula: W12 C28 N4 Cl24 O28
  • Reduced Formula: W3C7NCl6O7
  • Formula Anonymous: AB3C6D7E7
  • Spacegroup Number: 62
  • Spacegroup Symbol: Pnma
  • Crystal System: orthorhombic
  • Pointgroup: mmm

Thermodynamics:

  • Final energy: -665.73342231
  • Final energy per atom: -6.9347231490625
  • 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.