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  1. Third-Parties
  2. MatprojStructure
  3. mp-29924

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-29924
  • Created at: Sept. 4, 2022, 2:41 p.m.
  • Last updated at: Nov. 28, 2021, 1:35 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 40
  • Number of elements: 3
  • Element list: ['Nb', 'Cl', 'O']
  • Chemical System: Cl-Nb-O
  • Density: 3.9228849280335645
  • Atomic Density: 0.048411867083026715
  • Unit Cell Volume: 826.2436962284413
  • Molar Volume: 12.439389601875886
  • Full Formula: Nb12 Cl20 O8
  • Reduced Formula: Nb3Cl5O2
  • Formula Anonymous: A2B3C5
  • Spacegroup Number: 58
  • Spacegroup Symbol: Pnnm
  • Crystal System: orthorhombic
  • Pointgroup: mmm

Thermodynamics:

  • Final energy: -280.98572533000004
  • Final energy per atom: -7.024643133250001
  • 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.