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Ti2CoSi

Alexandria ALEX

Alex-ID: agm002892014 · Space group: I-42d (#122)

Basic Information

Formula
Ti2CoSi
Alex-ID
agm002892014
Elements
3
Sites
8
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
118.77
ų
Cell a
6.7218
Å
Cell b
6.7218
Å
Cell c
5.4315
Å
α angle
51.77
°
β angle
51.77
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ti2CoSi
Si
2.00 · 25.0%
Co
2.00 · 25.0%
Ti
4.00 · 50.0%

Energy & Stability

Energy above hull
0.5965
eV/atom
Formation energy
-0.0702
eV/atom
Corrected total energy
-57.2348
eV
Raw total energy
-57.2348
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.2593
Total magnetisation
-0.0004
μB

Additional Information

Prototype ID

ABC2_185_spg122

Decomposition

Ti5Si3 TiCoSi TiCo

Computed at

2023-03-26 21:08:19.775435

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: agm002892014).

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 agm002892014
data_agm002892014
_cell_length_a     6.72179
_cell_length_b     6.72179
_cell_length_c     5.43153
_cell_angle_alpha  51.77322
_cell_angle_beta   51.77322
_cell_angle_gamma  90.00000
_cell_volume       118.77258
_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
  Si1 Si 0.50000 0.50000 0.00000 1.00000
  Si2 Si 0.25000 0.75000 0.50000 1.00000
  Co1 Co 0.00000 0.00000 0.00000 1.00000
  Co2 Co 0.75000 0.25000 0.50000 1.00000
  Ti1 Ti 0.65645 0.12500 0.25000 1.00000
  Ti2 Ti 0.09355 0.62500 0.25000 1.00000
  Ti3 Ti 0.37500 0.34355 0.75000 1.00000
  Ti4 Ti 0.87500 0.90645 0.75000 1.00000
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