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  1. Third-Parties
  2. MatprojStructure
  3. mp-1227854

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-1227854
  • Created at: Sept. 4, 2022, 2:40 p.m.
  • Last updated at: Nov. 28, 2021, 1:34 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: 2.899012453123375
  • Atomic Density: 0.0895689848918177
  • Unit Cell Volume: 334.93736739602775
  • Molar Volume: 6.723466574142379
  • Full Formula: Ca3 Mg2 Fe1 C6 O18
  • Reduced Formula: Ca3Mg2Fe(CO3)6
  • Formula Anonymous: AB2C3D6E18
  • Spacegroup Number: 2
  • Spacegroup Symbol: P-1
  • Crystal System: triclinic
  • Pointgroup: -1

Thermodynamics:

  • Final energy: -235.9323241
  • Final energy per atom: -7.864410803333333
  • 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.