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  1. Third-Parties
  2. MatprojStructure
  3. mp-780739

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-780739
  • 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: 100
  • Number of elements: 5
  • Element list: ['Ca', 'Fe', 'P', 'H', 'O']
  • Chemical System: Ca-Fe-H-O-P
  • Density: 2.723619104222583
  • Atomic Density: 0.10302649499864937
  • Unit Cell Volume: 970.6241098594197
  • Molar Volume: 5.84523501462313
  • Full Formula: Ca8 Fe4 P8 H32 O48
  • Reduced Formula: Ca2FeP2(H2O3)4
  • Formula Anonymous: AB2C2D8E12
  • Spacegroup Number: 2
  • Spacegroup Symbol: P-1
  • Crystal System: triclinic
  • Pointgroup: -1

Thermodynamics:

  • Final energy: -656.0343645
  • Final energy per atom: -6.560343645000001
  • 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.