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  1. Third-Parties
  2. MatprojStructure
  3. mp-1102874

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-1102874
  • 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: 11
  • Number of elements: 3
  • Element list: ['Ca', 'Cl', 'O']
  • Chemical System: Ca-Cl-O
  • Density: 2.2435857122394443
  • Atomic Density: 0.05176044509853144
  • Unit Cell Volume: 212.51749244158054
  • Molar Volume: 11.634638667685765
  • Full Formula: Ca3 Cl2 O6
  • Reduced Formula: Ca3(ClO3)2
  • Formula Anonymous: A2B3C6
  • Spacegroup Number: 157
  • Spacegroup Symbol: P31m
  • Crystal System: trigonal
  • Pointgroup: 31m

Thermodynamics:

  • Final energy: -57.24934787
  • Final energy per atom: -5.20448617
  • 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.