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TiCo2Si

Alexandria ALEX

Alex-ID: agm005279947 · Space group: Cm (#8)

Basic Information

Formula
TiCo2Si
Alex-ID
agm005279947
Elements
3
Sites
8
Space group
Cm (#8)
Crystal system
monoclinic
Volume
103.66
ų
Cell a
4.8346
Å
Cell b
4.8346
Å
Cell c
5.5361
Å
α angle
78.28
°
β angle
78.28
°
γ angle
55.39
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TiCo2Si
Ti
2.00 · 25.0%
Co
4.00 · 50.0%
Si
2.00 · 25.0%

Energy & Stability

Energy above hull
0.3697
eV/atom
Formation energy
-0.2834
eV/atom
Corrected total energy
-57.3984
eV
Raw total energy
-57.3984
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0257
eV
DOS at Fermi level
8.6053
Total magnetisation
1.5617
μB

Additional Information

Prototype ID

ABC2_8761_spg8

Decomposition

TiCo2Si

Computed at

2023-04-21 02:22:16.920350

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: agm005279947).

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 agm005279947
data_agm005279947
_cell_length_a     4.83457
_cell_length_b     4.83457
_cell_length_c     5.53614
_cell_angle_alpha  78.27936
_cell_angle_beta   78.27936
_cell_angle_gamma  55.39122
_cell_volume       103.65898
_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 0.39341 0.39341 0.79301 1.00000
  Ti2 Ti 0.66001 0.66001 0.40029 1.00000
  Co1 Co 0.70477 0.70477 0.88804 1.00000
  Co2 Co 0.67555 0.18721 0.18007 1.00000
  Co3 Co 0.18721 0.67555 0.18007 1.00000
  Co4 Co 0.18605 0.18605 0.18526 1.00000
  Si1 Si 0.94022 0.94022 0.53275 1.00000
  Si2 Si 0.08571 0.08571 0.84068 1.00000
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