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  1. Third-Parties
  2. MatprojStructure
  3. mp-1043769

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-1043769
  • Created at: Sept. 4, 2022, 2:48 p.m.
  • Last updated at: Nov. 28, 2021, 1:38 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 36
  • Number of elements: 5
  • Element list: ['Ca', 'Ti', 'Sb', 'P', 'O']
  • Chemical System: Ca-O-P-Sb-Ti
  • Density: 3.1701505145399946
  • Atomic Density: 0.0694756181405801
  • Unit Cell Volume: 518.1673940224033
  • Molar Volume: 8.667991622348042
  • Full Formula: Ca2 Ti2 Sb2 P6 O24
  • Reduced Formula: CaTiSb(PO4)3
  • Formula Anonymous: ABCD3E12
  • Spacegroup Number: 161
  • Spacegroup Symbol: R3cH
  • Crystal System: trigonal
  • Pointgroup: 3m

Thermodynamics:

  • Final energy: -280.19983405
  • Final energy per atom: -7.783328723611111
  • 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.