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  1. Third-Parties
  2. MatprojStructure
  3. mp-649091

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-649091
  • Created at: Sept. 4, 2022, 2:42 p.m.
  • Last updated at: Nov. 28, 2021, 1:35 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 80
  • Number of elements: 5
  • Element list: ['Mo', 'P', 'N', 'Cl', 'O']
  • Chemical System: Cl-Mo-N-O-P
  • Density: 2.2062007975296853
  • Atomic Density: 0.035943427657146775
  • Unit Cell Volume: 2225.7198384944036
  • Molar Volume: 16.754497699672207
  • Full Formula: Mo8 P8 N8 Cl48 O8
  • Reduced Formula: MoPNCl6O
  • Formula Anonymous: ABCDE6
  • Spacegroup Number: 14
  • Spacegroup Symbol: P12_1/c1
  • Crystal System: monoclinic
  • Pointgroup: 2/m

Thermodynamics:

  • Final energy: -419.07564297
  • Final energy per atom: -5.238445537125
  • 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.