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  1. Third-Parties
  2. MatprojStructure
  3. mp-1041171

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-1041171
  • Created at: Sept. 4, 2022, 2:48 p.m.
  • Last updated at: Nov. 28, 2021, 1:39 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 42
  • Number of elements: 3
  • Element list: ['Ca', 'Fe', 'O']
  • Chemical System: Ca-Fe-O
  • Density: 4.069335022109507
  • Atomic Density: 0.07950422040328468
  • Unit Cell Volume: 528.2738424067961
  • Molar Volume: 7.574617711428056
  • Full Formula: Ca6 Fe12 O24
  • Reduced Formula: Ca(FeO2)2
  • Formula Anonymous: AB2C4
  • Spacegroup Number: 156
  • Spacegroup Symbol: P3m1
  • Crystal System: trigonal
  • Pointgroup: 3m1

Thermodynamics:

  • Final energy: -322.13113846
  • Final energy per atom: -7.669789010952381
  • 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.