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  1. Third-Parties
  2. MatprojStructure
  3. mp-818262

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-818262
  • 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: 36
  • Number of elements: 4
  • Element list: ['Mo', 'Se', 'N', 'O']
  • Chemical System: Mo-N-O-Se
  • Density: 2.983595747589918
  • Atomic Density: 0.05511673659748589
  • Unit Cell Volume: 653.1591349993337
  • Molar Volume: 10.926156249016193
  • Full Formula: Mo6 Se2 N4 O24
  • Reduced Formula: Mo3Se(NO6)2
  • Formula Anonymous: AB2C3D12
  • Spacegroup Number: 173
  • Spacegroup Symbol: P6_3
  • Crystal System: hexagonal
  • Pointgroup: 6

Thermodynamics:

  • Final energy: -254.05196078
  • Final energy per atom: -7.0569989105555555
  • 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.