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  1. Third-Parties
  2. MatprojStructure
  3. mp-1228492

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-1228492
  • Created at: Sept. 4, 2022, 2:42 p.m.
  • Last updated at: Nov. 28, 2021, 1:35 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 72
  • Number of elements: 4
  • Element list: ['Ca', 'Fe', 'Cu', 'O']
  • Chemical System: Ca-Cu-Fe-O
  • Density: 4.477040590157841
  • Atomic Density: 0.0821683979544722
  • Unit Cell Volume: 876.2492855208604
  • Molar Volume: 7.329022969800072
  • Full Formula: Ca8 Fe16 Cu8 O40
  • Reduced Formula: CaFe2CuO5
  • Formula Anonymous: ABC2D5
  • Spacegroup Number: 9
  • Spacegroup Symbol: C1c1
  • Crystal System: monoclinic
  • Pointgroup: m

Thermodynamics:

  • Final energy: -514.61291397
  • Final energy per atom: -7.147401582916667
  • 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.