Navigation

HEAS Data Platform · Materials Science Database

TaCrSi2

Alexandria ALEX

Alex-ID: agm002890643 · Space group: I-42d (#122)

Basic Information

Formula
TaCrSi2
Alex-ID
agm002890643
Elements
3
Sites
8
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
121.22
ų
Cell a
3.6696
Å
Cell b
3.6696
Å
Cell c
9.3688
Å
α angle
78.71
°
β angle
78.71
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TaCrSi2
Cr
2.00 · 25.0%
Si
4.00 · 50.0%
Ta
2.00 · 25.0%

Energy & Stability

Energy above hull
0.7022
eV/atom
Formation energy
0.2261
eV/atom
Corrected total energy
-62.8356
eV
Raw total energy
-62.8356
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.4684
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_234_spg122

Decomposition

TaCrSi CrSi2 Ta5Si3

Computed at

2016-03-19 09:56:43

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: agm002890643).

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 agm002890643
data_agm002890643
_cell_length_a     3.66957
_cell_length_b     3.66957
_cell_length_c     9.36879
_cell_angle_alpha  78.70619
_cell_angle_beta   78.70619
_cell_angle_gamma  90.00000
_cell_volume       121.22264
_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
  Cr1 Cr 0.50000 0.50000 0.00000 1.00000
  Cr2 Cr 0.25000 0.75000 0.50000 1.00000
  Si1 Si 0.61109 0.12500 0.25000 1.00000
  Si2 Si 0.13891 0.62500 0.25000 1.00000
  Si3 Si 0.37500 0.38891 0.75000 1.00000
  Si4 Si 0.87500 0.86109 0.75000 1.00000
  Ta1 Ta 0.00000 0.00000 0.00000 1.00000
  Ta2 Ta 0.75000 0.25000 0.50000 1.00000
Get direct link