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  1. Third-Parties
  2. MatprojStructure
  3. mp-557955

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-557955
  • Created at: Sept. 4, 2022, 2:46 p.m.
  • Last updated at: Nov. 28, 2021, 1:37 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 72
  • Number of elements: 4
  • Element list: ['Ca', 'Al', 'Zn', 'O']
  • Chemical System: Al-Ca-O-Zn
  • Density: 3.1714726453122943
  • Atomic Density: 0.07579605643488917
  • Unit Cell Volume: 949.917494214886
  • Molar Volume: 7.94519008409518
  • Full Formula: Ca12 Al16 Zn4 O40
  • Reduced Formula: Ca3Al4ZnO10
  • Formula Anonymous: AB3C4D10
  • Spacegroup Number: 29
  • Spacegroup Symbol: Pca2_1
  • Crystal System: orthorhombic
  • Pointgroup: mm2

Thermodynamics:

  • Final energy: -521.75339137
  • Final energy per atom: -7.24657488013889
  • 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.