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  1. Third-Parties
  2. MatprojStructure
  3. mp-680300

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-680300
  • Created at: Sept. 4, 2022, 2:47 p.m.
  • Last updated at: Nov. 28, 2021, 1:38 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 64
  • Number of elements: 3
  • Element list: ['Mo', 'N', 'Cl']
  • Chemical System: Cl-Mo-N
  • Density: 2.503253276832271
  • Atomic Density: 0.03417306505482108
  • Unit Cell Volume: 1872.8200088967726
  • Molar Volume: 17.62247767456378
  • Full Formula: Mo12 N8 Cl44
  • Reduced Formula: Mo3N2Cl11
  • Formula Anonymous: A2B3C11
  • Spacegroup Number: 29
  • Spacegroup Symbol: Pca2_1
  • Crystal System: orthorhombic
  • Pointgroup: mm2

Thermodynamics:

  • Final energy: -353.77889853
  • Final energy per atom: -5.52779528953125
  • 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.