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Ta4Si3

Alexandria ALEX

Alex-ID: agm005488312 · Space group: I4/mmm (#139)

Basic Information

Formula
Ta4Si3
Alex-ID
agm005488312
Elements
2
Sites
7
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
112.78
ų
Cell a
10.0995
Å
Cell b
10.0995
Å
Cell c
10.0995
Å
α angle
160.67
°
β angle
160.67
°
γ angle
27.46
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ta4Si3
Ta
4.00 · 57.1%
Si
3.00 · 42.9%

Energy & Stability

Energy above hull
0.2767
eV/atom
Formation energy
-0.3176
eV/atom
Corrected total energy
-65.9025
eV
Raw total energy
-65.9025
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0323
eV
DOS at Fermi level
4.8882
Total magnetisation
0.0004
μB

Additional Information

Prototype ID

A3B4_16_spg71

Decomposition

TaSi2 Ta5Si3

Computed at

2023-03-18 02:19:45.070479

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: agm005488312).

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 agm005488312
data_agm005488312
_cell_length_a     10.09948
_cell_length_b     10.09948
_cell_length_c     10.09948
_cell_angle_alpha  160.67359
_cell_angle_beta   160.67359
_cell_angle_gamma  27.46447
_cell_volume       112.78130
_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 0.85114 0.85114 0.00000 1.00000
  Ta2 Ta 0.14886 0.14886 0.00000 1.00000
  Ta3 Ta 0.57066 0.57066 0.00000 1.00000
  Ta4 Ta 0.42934 0.42934 0.00000 1.00000
  Si1 Si 0.00000 0.00000 0.00000 1.00000
  Si2 Si 0.71398 0.71398 0.00000 1.00000
  Si3 Si 0.28602 0.28602 0.00000 1.00000
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