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  1. Third-Parties
  2. MatprojStructure
  3. mp-568081

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-568081
  • Created at: Sept. 4, 2022, 2:47 p.m.
  • Last updated at: Nov. 28, 2021, 1:37 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 104
  • Number of elements: 5
  • Element list: ['H', 'W', 'C', 'N', 'Cl']
  • Chemical System: C-Cl-H-N-W
  • Density: 1.708303569809363
  • Atomic Density: 0.08679056821014913
  • Unit Cell Volume: 1198.286889287106
  • Molar Volume: 6.938704152066816
  • Full Formula: H64 W2 C16 N8 Cl14
  • Reduced Formula: H32WC8N4Cl7
  • Formula Anonymous: AB4C7D8E32
  • Spacegroup Number: 18
  • Spacegroup Symbol: P2_12_12
  • Crystal System: orthorhombic
  • Pointgroup: 222

Thermodynamics:

  • Final energy: -531.57346681
  • Final energy per atom: -5.111283334711539
  • 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.