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  1. Third-Parties
  2. MatprojStructure
  3. mp-725062

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-725062
  • Created at: Sept. 4, 2022, 2:43 p.m.
  • Last updated at: Nov. 28, 2021, 1:36 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 124
  • Number of elements: 4
  • Element list: ['Cr', 'H', 'O', 'F']
  • Chemical System: Cr-F-H-O
  • Density: 1.6055170743225813
  • Atomic Density: 0.11054823818792917
  • Unit Cell Volume: 1121.682281260812
  • Molar Volume: 5.4475230530246135
  • Full Formula: Cr4 H72 O36 F12
  • Reduced Formula: CrH18(O3F)3
  • Formula Anonymous: AB3C9D18
  • Spacegroup Number: 146
  • Spacegroup Symbol: R3H
  • Crystal System: trigonal
  • Pointgroup: 3

Thermodynamics:

  • Final energy: -671.5952624
  • Final energy per atom: -5.416090825806452
  • 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.