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  1. Third-Parties
  2. MatprojStructure
  3. mp-725147

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-725147
  • Created at: Sept. 4, 2022, 2:48 p.m.
  • Last updated at: Nov. 28, 2021, 1:38 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 20
  • Number of elements: 3
  • Element list: ['Mo', 'N', 'Cl']
  • Chemical System: Cl-Mo-N
  • Density: 1.988603375347767
  • Atomic Density: 0.034149978131779245
  • Unit Cell Volume: 585.651912362088
  • Molar Volume: 17.63439126303839
  • Full Formula: Mo2 N6 Cl12
  • Reduced Formula: Mo(NCl2)3
  • Formula Anonymous: AB3C6
  • Spacegroup Number: 84
  • Spacegroup Symbol: P4_2/m
  • Crystal System: tetragonal
  • Pointgroup: 4/m

Thermodynamics:

  • Final energy: -80.38693875999999
  • Final energy per atom: -4.019346938
  • 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.