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  1. Third-Parties
  2. MatprojStructure
  3. mp-1196140

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-1196140
  • 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: 104
  • Number of elements: 4
  • Element list: ['Nb', 'P', 'Se', 'Cl']
  • Chemical System: Cl-Nb-P-Se
  • Density: 2.470892035885096
  • Atomic Density: 0.030658827253724985
  • Unit Cell Volume: 3392.1714989070306
  • Molar Volume: 19.642436777383
  • Full Formula: Nb8 P32 Se24 Cl40
  • Reduced Formula: NbP4Se3Cl5
  • Formula Anonymous: AB3C4D5
  • Spacegroup Number: 61
  • Spacegroup Symbol: Pbca
  • Crystal System: orthorhombic
  • Pointgroup: mmm

Thermodynamics:

  • Final energy: -510.65251573
  • Final energy per atom: -4.910120343557693
  • 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.