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  1. Third-Parties
  2. MatprojStructure
  3. mp-1188245

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-1188245
  • Created at: Sept. 4, 2022, 2:43 p.m.
  • Last updated at: Nov. 28, 2021, 1:36 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 20
  • Number of elements: 4
  • Element list: ['Nb', 'S', 'Cl', 'O']
  • Chemical System: Cl-Nb-O-S
  • Density: 2.3500393403394666
  • Atomic Density: 0.03968963612469483
  • Unit Cell Volume: 503.90988562266085
  • Molar Volume: 15.17308130787582
  • Full Formula: Nb2 S4 Cl9 O5
  • Reduced Formula: Nb2S4Cl9O5
  • Formula Anonymous: A2B4C5D9
  • Spacegroup Number: 71
  • Spacegroup Symbol: Immm
  • Crystal System: orthorhombic
  • Pointgroup: mmm

Thermodynamics:

  • Final energy: -86.06638058
  • Final energy per atom: -4.303319029
  • 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.