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  1. Third-Parties
  2. MatprojStructure
  3. mp-570225

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-570225
  • 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: 32
  • Number of elements: 4
  • Element list: ['Nb', 'As', 'P', 'Cl']
  • Chemical System: As-Cl-Nb-P
  • Density: 2.0808356616799784
  • Atomic Density: 0.030392629660144707
  • Unit Cell Volume: 1052.8868465094718
  • Molar Volume: 19.81447748135173
  • Full Formula: Nb2 As2 P2 Cl26
  • Reduced Formula: NbAsPCl13
  • Formula Anonymous: ABCD13
  • Spacegroup Number: 36
  • Spacegroup Symbol: Cmc2_1
  • Crystal System: orthorhombic
  • Pointgroup: mm2

Thermodynamics:

  • Final energy: -132.95101866000002
  • Final energy per atom: -4.1547193331250005
  • 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.