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  1. Third-Parties
  2. MatprojStructure
  3. mp-39540

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-39540
  • Created at: Sept. 4, 2022, 2:45 p.m.
  • Last updated at: Nov. 28, 2021, 1:37 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 26
  • Number of elements: 5
  • Element list: ['Cr', 'Si', 'H', 'O', 'F']
  • Chemical System: Cr-F-H-O-Si
  • Density: 1.9437264171196815
  • Atomic Density: 0.10072032049660207
  • Unit Cell Volume: 258.1405606317262
  • Molar Volume: 5.9790722768829605
  • Full Formula: Cr1 Si1 H12 O6 F6
  • Reduced Formula: CrSiH12(OF)6
  • Formula Anonymous: ABC6D6E12
  • Spacegroup Number: 148
  • Spacegroup Symbol: R-3H
  • Crystal System: trigonal
  • Pointgroup: -3

Thermodynamics:

  • Final energy: -145.24131487
  • Final energy per atom: -5.586204418076923
  • 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.