Download Simmate

You can install Simmate to host your own server and access advanced features

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-40066

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-40066
  • 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: 20
  • Number of elements: 5
  • Element list: ['Ca', 'La', 'Mn', 'Fe', 'O']
  • Chemical System: Ca-Fe-La-Mn-O
  • Density: 5.493016591675045
  • Atomic Density: 0.08575142357453983
  • Unit Cell Volume: 233.23227960891992
  • Molar Volume: 7.022788087902967
  • Full Formula: Ca2 La2 Mn2 Fe2 O12
  • Reduced Formula: CaLaMnFeO6
  • Formula Anonymous: ABCDE6
  • Spacegroup Number: 7
  • Spacegroup Symbol: P1c1
  • Crystal System: monoclinic
  • Pointgroup: m

Thermodynamics:

  • Final energy: -162.47679262999998
  • Final energy per atom: -8.1238396315
  • 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.