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TiCoO3

Alexandria ALEX

Alex-ID: agm002172575 · Space group: Pnma (#62)

Basic Information

Formula
TiCoO3
Alex-ID
agm002172575
Elements
3
Sites
20
Space group
Pnma (#62)
Crystal system
orthorhombic
Volume
203.88
ų
Cell a
5.1922
Å
Cell b
5.2352
Å
Cell c
7.5006
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TiCoO3
Co
4.00 · 20.0%
O
12.00 · 60.0%
Ti
4.00 · 20.0%

Energy & Stability

Energy above hull
0.0879
eV/atom
Formation energy
-2.5595
eV/atom
Corrected total energy
-170.7632
eV
Raw total energy
-154.8397
eV

Electronic Structure

Indirect band gap
1.5880
eV
Direct band gap
1.5880
eV
DOS at Fermi level
0.0000
Total magnetisation
12.0000
μB

Additional Information

Prototype ID

ABC3_53_spg62

Decomposition

Ti2CoO5 Ti(CoO2)2

Computed at

2017-04-24 17:56:40

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: agm002172575).

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 agm002172575
data_agm002172575
_cell_length_a     5.19219
_cell_length_b     5.23522
_cell_length_c     7.50065
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       203.88435
_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
  Co1 Co 0.98680 0.96509 0.75000 1.00000
  Co2 Co 0.01320 0.03490 0.25000 1.00000
  Co3 Co 0.48680 0.53490 0.25000 1.00000
  Co4 Co 0.51320 0.46509 0.75000 1.00000
  O1 O 0.82951 0.82548 0.05744 1.00000
  O2 O 0.32952 0.67453 0.94256 1.00000
  O3 O 0.17049 0.17453 0.94256 1.00000
  O4 O 0.82951 0.82548 0.44256 1.00000
  O5 O 0.17049 0.17453 0.55744 1.00000
  O6 O 0.89242 0.56585 0.75000 1.00000
  O7 O 0.67049 0.32548 0.05744 1.00000
  O8 O 0.60758 0.06585 0.75000 1.00000
  O9 O 0.10758 0.43416 0.25000 1.00000
  O10 O 0.39242 0.93416 0.25000 1.00000
  O11 O 0.67049 0.32548 0.44256 1.00000
  O12 O 0.32952 0.67453 0.55744 1.00000
  Ti1 Ti 0.50000 0.99998 0.50000 1.00000
  Ti2 Ti 0.99999 0.49998 0.00000 1.00000
  Ti3 Ti 0.50000 0.99998 1.00000 1.00000
  Ti4 Ti 0.99999 0.49998 0.50000 1.00000
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