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  1. Third-Parties
  2. MatprojStructure
  3. mp-1227755

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-1227755
  • Created at: Sept. 4, 2022, 2:41 p.m.
  • Last updated at: Nov. 28, 2021, 1:35 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 30
  • Number of elements: 5
  • Element list: ['Ca', 'Mg', 'Fe', 'C', 'O']
  • Chemical System: C-Ca-Fe-Mg-O
  • Density: 3.0432999858918777
  • Atomic Density: 0.08921485132277207
  • Unit Cell Volume: 336.2668833181422
  • Molar Volume: 6.750155014227827
  • Full Formula: Ca3 Mg1 Fe2 C6 O18
  • Reduced Formula: Ca3MgFe2(CO3)6
  • Formula Anonymous: AB2C3D6E18
  • Spacegroup Number: 147
  • Spacegroup Symbol: P-3
  • Crystal System: trigonal
  • Pointgroup: -3

Thermodynamics:

  • Final energy: -239.44278522
  • Final energy per atom: -7.981426174
  • 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.