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  1. Third-Parties
  2. MatprojStructure
  3. mp-555164

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-555164
  • 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: 84
  • Number of elements: 4
  • Element list: ['Ca', 'P', 'Cl', 'O']
  • Chemical System: Ca-Cl-O-P
  • Density: 3.0518023261285694
  • Atomic Density: 0.07411249069510499
  • Unit Cell Volume: 1133.4121848039317
  • Molar Volume: 8.125675852367156
  • Full Formula: Ca20 P12 Cl4 O48
  • Reduced Formula: Ca5P3ClO12
  • Formula Anonymous: AB3C5D12
  • Spacegroup Number: 14
  • Spacegroup Symbol: P12_1/c1
  • Crystal System: monoclinic
  • Pointgroup: 2/m

Thermodynamics:

  • Final energy: -628.2059629500001
  • Final energy per atom: -7.4786424160714295
  • 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.