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  1. Third-Parties
  2. MatprojStructure
  3. mp-729919

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-729919
  • 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: 24
  • Number of elements: 4
  • Element list: ['C', 'N', 'Cl', 'O']
  • Chemical System: C-Cl-N-O
  • Density: 1.145511535656626
  • Atomic Density: 0.04078244249143912
  • Unit Cell Volume: 588.4885390333837
  • Molar Volume: 14.766503407107464
  • Full Formula: C12 N4 Cl4 O4
  • Reduced Formula: C3NClO
  • Formula Anonymous: ABCD3
  • Spacegroup Number: 62
  • Spacegroup Symbol: Pnma
  • Crystal System: orthorhombic
  • Pointgroup: mmm

Thermodynamics:

  • Final energy: -153.21597979
  • Final energy per atom: -6.383999157916667
  • 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.