Navigation

HEAS Data Platform · Materials Science Database

Sr2Ca2Ti3CoO12

Alexandria ALEX

Alex-ID: agm010714219 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
Sr2Ca2Ti3CoO12
Alex-ID
agm010714219
Elements
5
Sites
20
Space group
R-3m (#166)
Crystal system
trigonal
Volume
232.40
ų
Cell a
9.4743
Å
Cell b
9.4743
Å
Cell c
9.4743
Å
α angle
33.63
°
β angle
33.63
°
γ angle
33.63
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr2Ca2Ti3CoO12
Sr
2.00 · 10.0%
Ca
2.00 · 10.0%
Ti
3.00 · 15.0%
Co
1.00 · 5.0%
O
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0602
eV/atom
Formation energy
-3.1298
eV/atom
Corrected total energy
-160.2856
eV
Raw total energy
-149.9841
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0229
eV
DOS at Fermi level
9.0401
Total magnetisation
0.9414
μB

Additional Information

Prototype ID

AB2C2D3E12_27_spg1

Decomposition

Ca2TiO4 CaTiO3 Ca2Co3O8 SrTiO3

Computed at

2024-04-07 21:01:09

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm010714219).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX 
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data 
# CIF generated by HEAS from Alexandria entry agm010714219
data_agm010714219
_cell_length_a     9.47432
_cell_length_b     9.47432
_cell_length_c     9.47432
_cell_angle_alpha  33.63212
_cell_angle_beta   33.63212
_cell_angle_gamma  33.63212
_cell_volume       232.40094
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Sr1 Sr 0.37715 0.37715 0.37715 1.00000
  Sr2 Sr 0.62285 0.62285 0.62285 1.00000
  Ca1 Ca 0.87199 0.87199 0.87199 1.00000
  Ca2 Ca 0.12801 0.12801 0.12801 1.00000
  Ti1 Ti 0.00000 0.00000 0.00000 1.00000
  Ti2 Ti 0.24754 0.24754 0.24754 1.00000
  Ti3 Ti 0.75246 0.75246 0.75246 1.00000
  Co1 Co 0.50000 0.50000 0.50000 1.00000
  O1 O 0.86872 0.37466 0.37466 1.00000
  O2 O 0.62399 0.12363 0.12363 1.00000
  O3 O 0.13128 0.62534 0.62534 1.00000
  O4 O 0.37601 0.87637 0.87637 1.00000
  O5 O 0.62534 0.62534 0.13128 1.00000
  O6 O 0.37466 0.37466 0.86872 1.00000
  O7 O 0.87637 0.87637 0.37601 1.00000
  O8 O 0.12363 0.12363 0.62399 1.00000
  O9 O 0.62534 0.13128 0.62534 1.00000
  O10 O 0.37466 0.86872 0.37466 1.00000
  O11 O 0.87637 0.37601 0.87637 1.00000
  O12 O 0.12363 0.62399 0.12363 1.00000
Get direct link