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  1. Third-Parties
  2. MatprojStructure
  3. mp-807511

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-807511
  • 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: 16
  • Number of elements: 3
  • Element list: ['Cr', 'O', 'F']
  • Chemical System: Cr-F-O
  • Density: 3.6096700006245652
  • Atomic Density: 0.08145970358316305
  • Unit Cell Volume: 196.41613332984247
  • Molar Volume: 7.392785015295243
  • Full Formula: Cr4 O3 F9
  • Reduced Formula: Cr4(OF3)3
  • Formula Anonymous: A3B4C9
  • Spacegroup Number: 1
  • Spacegroup Symbol: P1
  • Crystal System: triclinic
  • Pointgroup: 1

Thermodynamics:

  • Final energy: -66.6893474
  • Final energy per atom: -4.1680842125
  • 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.