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Ti2CoO9

Alexandria ALEX

Alex-ID: agm102007396 · Space group: P1 (#1)

Basic Information

Formula
Ti2CoO9
Alex-ID
agm102007396
Elements
3
Sites
12
Space group
P1 (#1)
Crystal system
triclinic
Volume
162.24
ų
Cell a
3.3683
Å
Cell b
7.8080
Å
Cell c
6.9049
Å
α angle
116.68
°
β angle
89.19
°
γ angle
90.13
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ti2CoO9
Ti
2.00 · 16.7%
Co
1.00 · 8.3%
O
9.00 · 75.0%

Energy & Stability

Energy above hull
0.1723
eV/atom
Formation energy
-2.0235
eV/atom
Corrected total energy
-91.8196
eV
Raw total energy
-83.6250
eV

Electronic Structure

Indirect band gap
0.1322
eV
Direct band gap
0.3295
eV
DOS at Fermi level
1.8646
Total magnetisation
5.0295
μB

Additional Information

Prototype ID

AB2C9_863_spg1

Decomposition

TiO4 Co3O4 TiO2

Computed at

2025-05-20 13:02:37

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: agm102007396).

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 agm102007396
data_agm102007396
_cell_length_a     3.36826
_cell_length_b     7.80802
_cell_length_c     6.90493
_cell_angle_alpha  116.68100
_cell_angle_beta   89.19496
_cell_angle_gamma  90.13291
_cell_volume       162.24177
_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
  Ti1 Ti 0.14876 0.36015 0.17329 1.00000
  Ti2 Ti 0.14305 0.52763 0.76162 1.00000
  Co1 Co 0.62585 0.93465 0.99527 1.00000
  O1 O 0.78204 0.80516 0.47611 1.00000
  O2 O 0.14557 0.51066 0.04697 1.00000
  O3 O 0.15552 0.49663 0.45860 1.00000
  O4 O 0.64939 0.21166 0.09574 1.00000
  O5 O 0.64849 0.42173 0.71439 1.00000
  O6 O 0.38052 0.06472 0.44928 1.00000
  O7 O 0.12691 0.79839 0.89530 1.00000
  O8 O 0.57655 0.94151 0.29400 1.00000
  O9 O 0.61735 0.92711 0.63943 1.00000
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