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  1. Third-Parties
  2. MatprojStructure
  3. mp-1209927

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-1209927
  • Created at: Sept. 4, 2022, 2:40 p.m.
  • Last updated at: Nov. 28, 2021, 1:34 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 26
  • Number of elements: 4
  • Element list: ['Nd', 'Nb', 'Cl', 'O']
  • Chemical System: Cl-Nb-Nd-O
  • Density: 5.814742018627107
  • Atomic Density: 0.06253175487474284
  • Unit Cell Volume: 415.78874688677
  • Molar Volume: 9.63053215452362
  • Full Formula: Nd6 Nb2 Cl6 O12
  • Reduced Formula: Nd3Nb(ClO2)3
  • Formula Anonymous: AB3C3D6
  • Spacegroup Number: 176
  • Spacegroup Symbol: P6_3/m
  • Crystal System: hexagonal
  • Pointgroup: 6/m

Thermodynamics:

  • Final energy: -198.88101305
  • Final energy per atom: -7.649269732692308
  • 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.