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  1. Third-Parties
  2. MatprojStructure
  3. mp-722003

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-722003
  • 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: 16
  • Number of elements: 4
  • Element list: ['C', 'N', 'Cl', 'O']
  • Chemical System: C-Cl-N-O
  • Density: 1.207909234699561
  • Atomic Density: 0.0375588910216804
  • Unit Cell Volume: 425.9976683221078
  • Molar Volume: 16.03386201292204
  • Full Formula: C4 N4 Cl4 O4
  • Reduced Formula: CNClO
  • Formula Anonymous: ABCD
  • Spacegroup Number: 64
  • Spacegroup Symbol: Cmce
  • Crystal System: orthorhombic
  • Pointgroup: mmm

Thermodynamics:

  • Final energy: -83.23695022999999
  • Final energy per atom: -5.202309389374999
  • 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.