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  1. Third-Parties
  2. MatprojStructure
  3. mp-1198664

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-1198664
  • Created at: Sept. 4, 2022, 2:45 p.m.
  • Last updated at: Nov. 28, 2021, 1:36 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 92
  • Number of elements: 5
  • Element list: ['Cs', 'Ca', 'Fe', 'P', 'O']
  • Chemical System: Ca-Cs-Fe-O-P
  • Density: 3.3821318074673528
  • Atomic Density: 0.05560142901391683
  • Unit Cell Volume: 1654.6337321109634
  • Molar Volume: 10.830910044582991
  • Full Formula: Cs12 Ca4 Fe4 P16 O56
  • Reduced Formula: Cs3CaFe(P2O7)2
  • Formula Anonymous: ABC3D4E14
  • Spacegroup Number: 19
  • Spacegroup Symbol: P2_12_121
  • Crystal System: orthorhombic
  • Pointgroup: 222

Thermodynamics:

  • Final energy: -668.22057905
  • Final energy per atom: -7.263267163586956
  • 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.