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  1. Third-Parties
  2. MatprojStructure
  3. mp-744190

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-744190
  • Created at: Sept. 4, 2022, 2:48 p.m.
  • Last updated at: Nov. 28, 2021, 1:39 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 66
  • Number of elements: 7
  • Element list: ['K', 'Mo', 'H', 'C', 'N', 'O', 'F']
  • Chemical System: C-F-H-K-Mo-N-O
  • Density: 2.1129961252850578
  • Atomic Density: 0.07455845162889309
  • Unit Cell Volume: 885.2115160399
  • Molar Volume: 8.077073260553448
  • Full Formula: K4 Mo4 H24 C8 N2 O6 F18
  • Reduced Formula: K2Mo2H12C4N(OF3)3
  • Formula Anonymous: AB2C2D3E4F9G12
  • Spacegroup Number: 39
  • Spacegroup Symbol: Aem2
  • Crystal System: orthorhombic
  • Pointgroup: mm2

Thermodynamics:

  • Final energy: -371.22327718
  • Final energy per atom: -5.624595108787879
  • 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.