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Ta2Si

Alexandria ALEX

Alex-ID: agm005483032 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
Ta2Si
Alex-ID
agm005483032
Elements
2
Sites
6
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
99.45
ų
Cell a
5.3460
Å
Cell b
5.3460
Å
Cell c
7.3003
Å
α angle
72.07
°
β angle
72.07
°
γ angle
30.19
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ta2Si
Ta
4.00 · 66.7%
Si
2.00 · 33.3%

Energy & Stability

Energy above hull
0.4271
eV/atom
Formation energy
-0.1338
eV/atom
Corrected total energy
-59.0596
eV
Raw total energy
-59.0596
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0182
eV
DOS at Fermi level
2.8924
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2_4_spg12

Decomposition

Ta2Si

Computed at

2023-03-21 23:26:36.607374

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: agm005483032).

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 agm005483032
data_agm005483032
_cell_length_a     5.34599
_cell_length_b     5.34599
_cell_length_c     7.30033
_cell_angle_alpha  72.06523
_cell_angle_beta   72.06523
_cell_angle_gamma  30.19445
_cell_volume       99.45281
_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 0.36583 0.36583 0.51560 1.00000
  Ta2 Ta 0.66496 0.66496 0.87465 1.00000
  Ta3 Ta 0.33504 0.33504 0.12535 1.00000
  Ta4 Ta 0.63417 0.63417 0.48440 1.00000
  Si1 Si 0.05156 0.05156 0.21029 1.00000
  Si2 Si 0.94844 0.94844 0.78971 1.00000
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