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Ta2CoSi2

Alexandria ALEX

Alex-ID: agm003017444 · Space group: P4/mbm (#127)

Alexandria Database API

Basic Information

Formula
Ta2CoSi2
Alex-ID
agm003017444
Elements
3
Sites
10
Space group
P4/mbm (#127)
Crystal system
tetragonal
Volume
143.05
ų
Cell a
5.9732
Å
Cell b
5.9732
Å
Cell c
4.0094
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ta2CoSi2
Si
4.00 · 40.0%
Co
2.00 · 20.0%
Ta
4.00 · 40.0%

Energy & Stability

Energy above hull
0.1760
eV/atom
Formation energy
-0.4794
eV/atom
Corrected total energy
-88.1445
eV
Raw total energy
-88.1445
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.1098
Total magnetisation
-0.0007
μB

Additional Information

Prototype ID

AB2C2_282_spg51

Decomposition

Ta5Si3 TaCoSi TaSi2

Computed at

2023-03-26 19:31:30.080942

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: agm003017444).

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 agm003017444
data_agm003017444
_cell_length_a     5.97317
_cell_length_b     5.97317
_cell_length_c     4.00942
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       143.05112
_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 0.36085 0.86085 0.00000 1.00000
  Si2 Si 0.86085 0.63915 0.00000 1.00000
  Si3 Si 0.63915 0.13915 0.00000 1.00000
  Si4 Si 0.13915 0.36085 0.00000 1.00000
  Co1 Co 0.00000 0.00000 0.00000 1.00000
  Co2 Co 0.50000 0.50000 0.00000 1.00000
  Ta1 Ta 0.16918 0.66918 0.50000 1.00000
  Ta2 Ta 0.66918 0.83082 0.50000 1.00000
  Ta3 Ta 0.83082 0.33082 0.50000 1.00000
  Ta4 Ta 0.33082 0.16918 0.50000 1.00000
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