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  1. Third-Parties
  2. MatprojStructure
  3. mp-1181888

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-1181888
  • 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: 20
  • Number of elements: 5
  • Element list: ['Cr', 'H', 'I', 'N', 'Cl']
  • Chemical System: Cl-Cr-H-I-N
  • Density: 1.829373733981321
  • Atomic Density: 0.06930326117189792
  • Unit Cell Volume: 288.5867080683627
  • Molar Volume: 8.689548887263541
  • Full Formula: Cr1 H12 I1 N4 Cl2
  • Reduced Formula: CrH12I(N2Cl)2
  • Formula Anonymous: ABC2D4E12
  • Spacegroup Number: 12
  • Spacegroup Symbol: C12/m1
  • Crystal System: monoclinic
  • Pointgroup: 2/m

Thermodynamics:

  • Final energy: -103.25490009
  • Final energy per atom: -5.1627450045000005
  • 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.