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  1. Third-Parties
  2. MatprojStructure
  3. mp-1191764

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-1191764
  • Created at: Sept. 4, 2022, 2:41 p.m.
  • Last updated at: Nov. 28, 2021, 1:35 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 24
  • Number of elements: 5
  • Element list: ['Cr', 'N', 'Cl', 'O', 'F']
  • Chemical System: Cl-Cr-F-N-O
  • Density: 1.671156735404153
  • Atomic Density: 0.04919833071640523
  • Unit Cell Volume: 487.82142911196735
  • Molar Volume: 12.240538799402623
  • Full Formula: Cr2 N8 Cl2 O8 F4
  • Reduced Formula: CrN4Cl(O2F)2
  • Formula Anonymous: ABC2D4E4
  • Spacegroup Number: 109
  • Spacegroup Symbol: I4_1md
  • Crystal System: tetragonal
  • Pointgroup: 4mm

Thermodynamics:

  • Final energy: -116.16010962
  • Final energy per atom: -4.8400045675
  • 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.