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  1. Third-Parties
  2. MatprojStructure
  3. mp-631589

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-631589
  • Created at: Sept. 4, 2022, 2:48 p.m.
  • Last updated at: Nov. 28, 2021, 1:39 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 22
  • Number of elements: 4
  • Element list: ['V', 'N', 'Cl', 'O']
  • Chemical System: Cl-N-O-V
  • Density: 2.2851146234737945
  • Atomic Density: 0.04676779005410147
  • Unit Cell Volume: 470.4092276874783
  • Molar Volume: 12.876684472440381
  • Full Formula: V2 N4 Cl12 O4
  • Reduced Formula: VN2(Cl3O)2
  • Formula Anonymous: AB2C2D6
  • Spacegroup Number: 14
  • Spacegroup Symbol: P12_1/c1
  • Crystal System: monoclinic
  • Pointgroup: 2/m

Thermodynamics:

  • Final energy: -112.83625748
  • Final energy per atom: -5.128920794545454
  • 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.