Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-1218391

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-1218391
  • Created at: Sept. 4, 2022, 2:44 p.m.
  • Last updated at: Nov. 28, 2021, 1:36 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 20
  • Number of elements: 5
  • Element list: ['Sr', 'Ca', 'Ti', 'Mn', 'O']
  • Chemical System: Ca-Mn-O-Sr-Ti
  • Density: 4.719800755281285
  • Atomic Density: 0.08705467942611878
  • Unit Cell Volume: 229.74066565799626
  • Molar Volume: 6.917653134442757
  • Full Formula: Sr2 Ca2 Ti2 Mn2 O12
  • Reduced Formula: SrCaTiMnO6
  • Formula Anonymous: ABCDE6
  • Spacegroup Number: 4
  • Spacegroup Symbol: P12_11
  • Crystal System: monoclinic
  • Pointgroup: 2

Thermodynamics:

  • Final energy: -161.29825143000002
  • Final energy per atom: -8.0649125715
  • 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.