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  1. Third-Parties
  2. MatprojStructure
  3. mp-753813

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-753813
  • 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: 18
  • Number of elements: 3
  • Element list: ['Ca', 'Cl', 'O']
  • Chemical System: Ca-Cl-O
  • Density: 2.6755705048859997
  • Atomic Density: 0.07006168690062611
  • Unit Cell Volume: 256.9164517196223
  • Molar Volume: 8.595483532307274
  • Full Formula: Ca2 Cl4 O12
  • Reduced Formula: Ca(ClO3)2
  • Formula Anonymous: AB2C6
  • Spacegroup Number: 43
  • Spacegroup Symbol: Fdd2
  • Crystal System: orthorhombic
  • Pointgroup: mm2

Thermodynamics:

  • Final energy: -92.08968579
  • Final energy per atom: -5.116093655
  • 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.