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  1. Third-Parties
  2. MatprojStructure
  3. mp-17516

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-17516
  • Created at: Sept. 4, 2022, 2:44 p.m.
  • Last updated at: Nov. 28, 2021, 1:36 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 41
  • Number of elements: 4
  • Element list: ['Ca', 'P', 'Se', 'O']
  • Chemical System: Ca-O-P-Se
  • Density: 3.1627815611638046
  • Atomic Density: 0.07440348964800429
  • Unit Cell Volume: 551.0494224661643
  • Molar Volume: 8.093895580019385
  • Full Formula: Ca10 P6 Se1 O24
  • Reduced Formula: Ca10P6SeO24
  • Formula Anonymous: AB6C10D24
  • Spacegroup Number: 147
  • Spacegroup Symbol: P-3
  • Crystal System: trigonal
  • Pointgroup: -3

Thermodynamics:

  • Final energy: -309.40425604
  • Final energy per atom: -7.546445269268293
  • 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.