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  1. Third-Parties
  2. MatprojStructure
  3. mp-1182011

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-1182011
  • 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: 50
  • Number of elements: 5
  • Element list: ['Cr', 'H', 'N', 'O', 'F']
  • Chemical System: Cr-F-H-N-O
  • Density: 2.0998237646720534
  • Atomic Density: 0.11791709816736064
  • Unit Cell Volume: 424.0267168806564
  • Molar Volume: 5.107097150111962
  • Full Formula: Cr2 H24 N6 O6 F12
  • Reduced Formula: CrH12N3(OF2)3
  • Formula Anonymous: AB3C3D6E12
  • Spacegroup Number: 2
  • Spacegroup Symbol: P-1
  • Crystal System: triclinic
  • Pointgroup: -1

Thermodynamics:

  • Final energy: -270.09715484
  • Final energy per atom: -5.401943096799999
  • 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.