Download Simmate

You can install Simmate to host your own server and access advanced features

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-1213769

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-1213769
  • Created at: Sept. 4, 2022, 2:44 p.m.
  • Last updated at: Nov. 28, 2021, 1:36 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 48
  • Number of elements: 4
  • Element list: ['Cr', 'B', 'O', 'F']
  • Chemical System: B-Cr-F-O
  • Density: 3.341902532275716
  • Atomic Density: 0.1053098359206888
  • Unit Cell Volume: 455.7978804197348
  • Molar Volume: 5.718497904161023
  • Full Formula: Cr6 B14 O26 F2
  • Reduced Formula: Cr3B7O13F
  • Formula Anonymous: AB3C7D13
  • Spacegroup Number: 219
  • Spacegroup Symbol: F-43c
  • Crystal System: cubic
  • Pointgroup: -43m

Thermodynamics:

  • Final energy: -411.96785172
  • Final energy per atom: -8.5826635775
  • 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.