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  1. Third-Parties
  2. MatprojStructure
  3. mp-850868

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-850868
  • 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: 72
  • Number of elements: 5
  • Element list: ['Nb', 'H', 'N', 'O', 'F']
  • Chemical System: F-H-N-Nb-O
  • Density: 2.557432297812181
  • Atomic Density: 0.10830075927072073
  • Unit Cell Volume: 664.8152837047127
  • Molar Volume: 5.560571135929325
  • Full Formula: Nb4 H32 N8 O8 F20
  • Reduced Formula: NbH8N2O2F5
  • Formula Anonymous: AB2C2D5E8
  • Spacegroup Number: 62
  • Spacegroup Symbol: Pnma
  • Crystal System: orthorhombic
  • Pointgroup: mmm

Thermodynamics:

  • Final energy: -415.81462452000005
  • Final energy per atom: -5.775203118333334
  • 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.