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  1. Third-Parties
  2. MatprojStructure
  3. mp-39160

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-39160
  • Created at: Sept. 4, 2022, 2:39 p.m.
  • Last updated at: Nov. 28, 2021, 1:34 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 36
  • Number of elements: 5
  • Element list: ['Ca', 'Ti', 'Fe', 'P', 'O']
  • Chemical System: Ca-Fe-O-P-Ti
  • Density: 2.994714186383907
  • Atomic Density: 0.07572184108058451
  • Unit Cell Volume: 475.42425654558724
  • Molar Volume: 7.952977204544106
  • Full Formula: Ca2 Ti2 Fe2 P6 O24
  • Reduced Formula: CaTiFe(PO4)3
  • Formula Anonymous: ABCD3E12
  • Spacegroup Number: 161
  • Spacegroup Symbol: R3cH
  • Crystal System: trigonal
  • Pointgroup: 3m

Thermodynamics:

  • Final energy: -292.24603942
  • Final energy per atom: -8.117945539444444
  • 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.