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TiCo4

Alexandria ALEX

Alex-ID: agm005246699 · Space group: Fd-3m (#227)

Basic Information

Formula
TiCo4
Alex-ID
agm005246699
Elements
2
Sites
10
Space group
Fd-3m (#227)
Crystal system
cubic
Volume
135.75
ų
Cell a
5.7687
Å
Cell b
5.7687
Å
Cell c
5.7687
Å
α angle
60.00
°
β angle
60.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TiCo4
Ti
2.00 · 20.0%
Co
8.00 · 80.0%

Energy & Stability

Energy above hull
0.9428
eV/atom
Formation energy
0.7432
eV/atom
Corrected total energy
-65.3480
eV
Raw total energy
-65.3480
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0180
eV
DOS at Fermi level
11.6499
Total magnetisation
7.9386
μB

Additional Information

Prototype ID

AB4_270_spg227

Decomposition

TiCo3 Co

Computed at

2023-04-21 09:50:33.486690

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: agm005246699).

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 agm005246699
data_agm005246699
_cell_length_a     5.76874
_cell_length_b     5.76874
_cell_length_c     5.76874
_cell_angle_alpha  60.00000
_cell_angle_beta   60.00000
_cell_angle_gamma  60.00000
_cell_volume       135.74609
_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 0.25000 0.25000 0.25000 1.00000
  Ti2 Ti 0.00000 0.00000 0.00000 1.00000
  Co1 Co 0.84926 0.84926 0.84926 1.00000
  Co2 Co 0.84926 0.45222 0.84926 1.00000
  Co3 Co 0.84926 0.84926 0.45222 1.00000
  Co4 Co 0.40074 0.79778 0.40074 1.00000
  Co5 Co 0.40074 0.40074 0.40074 1.00000
  Co6 Co 0.45222 0.84926 0.84926 1.00000
  Co7 Co 0.40074 0.40074 0.79778 1.00000
  Co8 Co 0.79778 0.40074 0.40074 1.00000
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