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  1. Third-Parties
  2. MatprojStructure
  3. mp-720868

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-720868
  • Created at: Sept. 4, 2022, 2:45 p.m.
  • Last updated at: Nov. 28, 2021, 1:37 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 90
  • Number of elements: 5
  • Element list: ['Ca', 'Cd', 'H', 'Cl', 'O']
  • Chemical System: Ca-Cd-Cl-H-O
  • Density: 1.9465082023886338
  • Atomic Density: 0.08487907373431576
  • Unit Cell Volume: 1060.332023435052
  • Molar Volume: 7.094965219401669
  • Full Formula: Ca4 Cd2 H48 Cl12 O24
  • Reduced Formula: Ca2CdH24(ClO2)6
  • Formula Anonymous: AB2C6D12E24
  • Spacegroup Number: 14
  • Spacegroup Symbol: P12_1/c1
  • Crystal System: monoclinic
  • Pointgroup: 2/m

Thermodynamics:

  • Final energy: -446.5127867
  • Final energy per atom: -4.961253185555555
  • 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.