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  1. Third-Parties
  2. MatprojStructure
  3. mp-1204986

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-1204986
  • Created at: Sept. 4, 2022, 2:40 p.m.
  • Last updated at: Nov. 28, 2021, 1:34 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 76
  • Number of elements: 5
  • Element list: ['Cr', 'H', 'N', 'Cl', 'O']
  • Chemical System: Cl-Cr-H-N-O
  • Density: 1.8705614712397831
  • Atomic Density: 0.07553499648484742
  • Unit Cell Volume: 1006.1561334056045
  • Molar Volume: 7.972649818297222
  • Full Formula: Cr4 H40 N8 Cl20 O4
  • Reduced Formula: CrH10N2Cl5O
  • Formula Anonymous: ABC2D5E10
  • Spacegroup Number: 62
  • Spacegroup Symbol: Pnma
  • Crystal System: orthorhombic
  • Pointgroup: mmm

Thermodynamics:

  • Final energy: -375.9976114
  • Final energy per atom: -4.947336992105263
  • 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.