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  1. Third-Parties
  2. MatprojStructure
  3. mp-728422

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-728422
  • 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: 192
  • Number of elements: 5
  • Element list: ['Mo', 'H', 'N', 'O', 'F']
  • Chemical System: F-H-Mo-N-O
  • Density: 2.087249321147441
  • Atomic Density: 0.1029440555797316
  • Unit Cell Volume: 1865.0906933746487
  • Molar Volume: 5.849915982118819
  • Full Formula: Mo8 H96 N24 O24 F40
  • Reduced Formula: MoH12N3O3F5
  • Formula Anonymous: AB3C3D5E12
  • Spacegroup Number: 61
  • Spacegroup Symbol: Pbca
  • Crystal System: orthorhombic
  • Pointgroup: mmm

Thermodynamics:

  • Final energy: -1044.4159157
  • Final energy per atom: -5.4396662276041665
  • 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.