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  1. Third-Parties
  2. MatprojStructure
  3. mp-1227627

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-1227627
  • 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: 42
  • Number of elements: 5
  • Element list: ['Ca', 'V', 'P', 'O', 'F']
  • Chemical System: Ca-F-O-P-V
  • Density: 3.120995459707606
  • Atomic Density: 0.07387805845702396
  • Unit Cell Volume: 568.5043824538523
  • Molar Volume: 8.151460509080888
  • Full Formula: Ca10 V3 P3 O24 F2
  • Reduced Formula: Ca10V3P3(O12F)2
  • Formula Anonymous: A2B3C3D10E24
  • Spacegroup Number: 174
  • Spacegroup Symbol: P-6
  • Crystal System: hexagonal
  • Pointgroup: -6

Thermodynamics:

  • Final energy: -323.27999584
  • Final energy per atom: -7.6971427580952385
  • 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.