Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-1182547

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-1182547
  • Created at: Sept. 4, 2022, 2:46 p.m.
  • Last updated at: Nov. 28, 2021, 1:37 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 68
  • Number of elements: 5
  • Element list: ['Cr', 'H', 'N', 'O', 'F']
  • Chemical System: Cr-F-H-N-O
  • Density: 1.3988703438759384
  • Atomic Density: 0.09837403168008627
  • Unit Cell Volume: 691.2393325622453
  • Molar Volume: 6.121677293438665
  • Full Formula: Cr2 H40 N4 O12 F10
  • Reduced Formula: CrH20N2O6F5
  • Formula Anonymous: AB2C5D6E20
  • Spacegroup Number: 15
  • Spacegroup Symbol: C12/c1
  • Crystal System: monoclinic
  • Pointgroup: 2/m

Thermodynamics:

  • Final energy: -337.47172275
  • Final energy per atom: -4.962819452205883
  • 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.