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  1. Third-Parties
  2. MatprojStructure
  3. mp-1043730

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-1043730
  • 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: 36
  • Number of elements: 5
  • Element list: ['Ca', 'Ti', 'Cu', 'P', 'O']
  • Chemical System: Ca-Cu-O-P-Ti
  • Density: 3.0946964083414255
  • Atomic Density: 0.07686907502377299
  • Unit Cell Volume: 468.32877836589586
  • Molar Volume: 7.834282847995188
  • Full Formula: Ca2 Ti2 Cu2 P6 O24
  • Reduced Formula: CaTiCu(PO4)3
  • Formula Anonymous: ABCD3E12
  • Spacegroup Number: 161
  • Spacegroup Symbol: R3cH
  • Crystal System: trigonal
  • Pointgroup: 3m

Thermodynamics:

  • Final energy: -276.73454532
  • Final energy per atom: -7.687070703333333
  • 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.