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  1. Third-Parties
  2. MatprojStructure
  3. mp-686464

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-686464
  • Created at: Sept. 4, 2022, 2:41 p.m.
  • Last updated at: Nov. 28, 2021, 1:35 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 82
  • Number of elements: 4
  • Element list: ['Ca', 'P', 'S', 'O']
  • Chemical System: Ca-O-P-S
  • Density: 3.010491369686083
  • Atomic Density: 0.07413320064800534
  • Unit Cell Volume: 1106.1170876642343
  • Molar Volume: 8.123405852384488
  • Full Formula: Ca20 P12 S2 O48
  • Reduced Formula: Ca10P6SO24
  • Formula Anonymous: AB6C10D24
  • Spacegroup Number: 4
  • Spacegroup Symbol: P12_11
  • Crystal System: monoclinic
  • Pointgroup: 2

Thermodynamics:

  • Final energy: -620.14856527
  • Final energy per atom: -7.5627873813414626
  • 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.