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TaCr(CoSi)2

Alexandria ALEX

Alex-ID: agm012296985 · Space group: R3m (#160)

Alexandria Database API

Basic Information

Formula
TaCr(CoSi)2
Alex-ID
agm012296985
Elements
4
Sites
6
Space group
R3m (#160)
Crystal system
trigonal
Volume
83.93
ų
Cell a
6.7627
Å
Cell b
6.7627
Å
Cell c
6.7627
Å
α angle
33.50
°
β angle
33.50
°
γ angle
33.50
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TaCr(CoSi)2
Ta
1.00 · 16.7%
Cr
1.00 · 16.7%
Co
2.00 · 33.3%
Si
2.00 · 33.3%

Energy & Stability

Energy above hull
0.2163
eV/atom
Formation energy
-0.3743
eV/atom
Corrected total energy
-48.8152
eV
Raw total energy
-48.8152
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.6039
Total magnetisation
1.0017
μB

Additional Information

Prototype ID

ABC2D2_471_spg160

Decomposition

Ta6Co16Si7 Cr3Si TaCoSi CoSi

Computed at

2024-06-27 12:11:25.057357

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: agm012296985).

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 agm012296985
data_agm012296985
_cell_length_a     6.76272
_cell_length_b     6.76272
_cell_length_c     6.76272
_cell_angle_alpha  33.50377
_cell_angle_beta   33.50377
_cell_angle_gamma  33.50378
_cell_volume       83.93338
_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
  Ta1 Ta 0.50015 0.50015 0.50015 1.00000
  Cr1 Cr 0.00059 0.00059 0.00059 1.00000
  Co1 Co 0.12135 0.12135 0.12135 1.00000
  Co2 Co 0.62659 0.62659 0.62659 1.00000
  Si1 Si 0.74688 0.74688 0.74688 1.00000
  Si2 Si 0.25443 0.25443 0.25443 1.00000
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