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  1. Third-Parties
  2. MatprojStructure
  3. mp-582976

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-582976
  • 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: 64
  • Number of elements: 4
  • Element list: ['Mo', 'P', 'N', 'Cl']
  • Chemical System: Cl-Mo-N-P
  • Density: 2.0703071055629714
  • Atomic Density: 0.03339574743617716
  • Unit Cell Volume: 1916.4116665545764
  • Molar Volume: 18.032657515777878
  • Full Formula: Mo4 P8 N4 Cl48
  • Reduced Formula: MoP2NCl12
  • Formula Anonymous: ABC2D12
  • Spacegroup Number: 14
  • Spacegroup Symbol: P12_1/c1
  • Crystal System: monoclinic
  • Pointgroup: 2/m

Thermodynamics:

  • Final energy: -284.27221610000004
  • Final energy per atom: -4.441753376562501
  • 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.