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Ca3YTi2(CoO6)2

Alexandria ALEX

Alex-ID: agm010789701 · Space group: P1 (#1)

Basic Information

Formula
Ca3YTi2(CoO6)2
Alex-ID
agm010789701
Elements
5
Sites
20
Space group
P1 (#1)
Crystal system
triclinic
Volume
223.64
ų
Cell a
5.3276
Å
Cell b
5.4920
Å
Cell c
7.6444
Å
α angle
89.78
°
β angle
90.28
°
γ angle
90.82
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca3YTi2(CoO6)2
Ca
3.00 · 15.0%
Y
1.00 · 5.0%
Ti
2.00 · 10.0%
Co
2.00 · 10.0%
O
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0447
eV/atom
Formation energy
-2.9289
eV/atom
Corrected total energy
-160.5824
eV
Raw total energy
-148.4069
eV

Electronic Structure

Indirect band gap
0.4212
eV
Direct band gap
0.7077
eV
DOS at Fermi level
-0.0180
Total magnetisation
4.9996
μB

Additional Information

Prototype ID

AB2C2D3E12_32_spg1

Decomposition

Ca2TiO4 Ca3Y2Ti3O12 Co3O4 Ca2Co3O8 CaTiO3

Computed at

2024-05-14 22:45:06.467919

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: agm010789701).

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 agm010789701
data_agm010789701
_cell_length_a     5.32763
_cell_length_b     5.49204
_cell_length_c     7.64435
_cell_angle_alpha  89.77862
_cell_angle_beta   90.27569
_cell_angle_gamma  90.81735
_cell_volume       223.64354
_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
  Ca1 Ca 0.48789 0.44963 0.25176 1.00000
  Ca2 Ca 0.01123 0.95490 0.24774 1.00000
  Ca3 Ca 0.51088 0.54922 0.75159 1.00000
  Y1 Y 0.98540 0.06134 0.75092 1.00000
  Ti1 Ti 0.00395 0.51036 0.49641 1.00000
  Ti2 Ti 0.50001 0.99715 0.00940 1.00000
  Co1 Co 0.00001 0.50347 0.00008 1.00000
  Co2 Co 0.49726 0.00107 0.50213 1.00000
  O1 O 0.70660 0.27688 0.55207 1.00000
  O2 O 0.79680 0.80773 0.95275 1.00000
  O3 O 0.29841 0.70137 0.03885 1.00000
  O4 O 0.21228 0.20167 0.45788 1.00000
  O5 O 0.29517 0.71484 0.45510 1.00000
  O6 O 0.20968 0.19382 0.03151 1.00000
  O7 O 0.71317 0.28956 0.95515 1.00000
  O8 O 0.78950 0.79767 0.55035 1.00000
  O9 O 0.58018 0.02031 0.25689 1.00000
  O10 O 0.91783 0.51804 0.25695 1.00000
  O11 O 0.40483 0.97638 0.73993 1.00000
  O12 O 0.07890 0.47458 0.74253 1.00000
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