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  1. Third-Parties
  2. MatprojStructure
  3. mp-1197792

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-1197792
  • Created at: Sept. 4, 2022, 2:47 p.m.
  • Last updated at: Nov. 28, 2021, 1:38 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 176
  • Number of elements: 5
  • Element list: ['Ca', 'Fe', 'P', 'H', 'O']
  • Chemical System: Ca-Fe-H-O-P
  • Density: 3.5151110059275
  • Atomic Density: 0.09121806200600234
  • Unit Cell Volume: 1929.4424385865468
  • Molar Volume: 6.601917019026046
  • Full Formula: Ca8 Fe24 P24 H16 O104
  • Reduced Formula: CaFe3P3H2O13
  • Formula Anonymous: AB2C3D3E13
  • Spacegroup Number: 61
  • Spacegroup Symbol: Pbca
  • Crystal System: orthorhombic
  • Pointgroup: mmm

Thermodynamics:

  • Final energy: -1333.94949519
  • Final energy per atom: -7.579258495397728
  • 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.