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Ta4ZnSi

Alexandria ALEX

Alex-ID: agm005440168 · Space group: F-43m (#216)

Alexandria Database API

Basic Information

Formula
Ta4ZnSi
Alex-ID
agm005440168
Elements
3
Sites
6
Space group
F-43m (#216)
Crystal system
cubic
Volume
113.42
ų
Cell a
5.4334
Å
Cell b
5.4334
Å
Cell c
5.4334
Å
α angle
60.00
°
β angle
60.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ta4ZnSi
Ta
4.00 · 66.7%
Zn
1.00 · 16.7%
Si
1.00 · 16.7%

Energy & Stability

Energy above hull
0.9489
eV/atom
Formation energy
0.6309
eV/atom
Corrected total energy
-50.3267
eV
Raw total energy
-50.3267
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.7388
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_12_spg216

Decomposition

Ta3Si Ta6Zn7 Ta

Computed at

2023-03-21 23:30:08.225994

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: agm005440168).

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 agm005440168
data_agm005440168
_cell_length_a     5.43342
_cell_length_b     5.43342
_cell_length_c     5.43342
_cell_angle_alpha  60.00000
_cell_angle_beta   60.00000
_cell_angle_gamma  60.00000
_cell_volume       113.42376
_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 0.62457 0.62457 0.12629 1.00000
  Ta2 Ta 0.62457 0.12629 0.62457 1.00000
  Ta3 Ta 0.62457 0.62457 0.62457 1.00000
  Ta4 Ta 0.12629 0.62457 0.62457 1.00000
  Zn1 Zn 0.25000 0.25000 0.25000 1.00000
  Si1 Si 0.00000 0.00000 0.00000 1.00000
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