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  1. Third-Parties
  2. MatprojStructure
  3. mp-554475

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-554475
  • Created at: Sept. 4, 2022, 2:45 p.m.
  • Last updated at: Nov. 28, 2021, 1:37 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 40
  • Number of elements: 4
  • Element list: ['La', 'Nb', 'Cl', 'O']
  • Chemical System: Cl-La-Nb-O
  • Density: 4.8679489004837855
  • Atomic Density: 0.06426469475997539
  • Unit Cell Volume: 622.4257370146626
  • Molar Volume: 9.370838502372601
  • Full Formula: La4 Nb8 Cl4 O24
  • Reduced Formula: LaNb2ClO6
  • Formula Anonymous: ABC2D6
  • Spacegroup Number: 62
  • Spacegroup Symbol: Pnma
  • Crystal System: orthorhombic
  • Pointgroup: mmm

Thermodynamics:

  • Final energy: -354.95257133
  • Final energy per atom: -8.87381428325
  • 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.