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TaSb4

Alexandria ALEX

Alex-ID: agm005409012 · Space group: I4/mmm (#139)

Basic Information

Formula
TaSb4
Alex-ID
agm005409012
Elements
2
Sites
5
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
146.83
ų
Cell a
10.0505
Å
Cell b
10.0505
Å
Cell c
10.0505
Å
α angle
157.64
°
β angle
157.64
°
γ angle
31.83
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TaSb4
Ta
1.00 · 20.0%
Sb
4.00 · 80.0%

Energy & Stability

Energy above hull
0.6669
eV/atom
Formation energy
0.5779
eV/atom
Corrected total energy
-25.4528
eV
Raw total energy
-25.4528
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.9597
Total magnetisation
0.7246
μB

Additional Information

Prototype ID

AB4_261_spg139

Decomposition

TaSb2 Sb

Computed at

2023-03-17 20:30:54.231591

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: agm005409012).

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 agm005409012
data_agm005409012
_cell_length_a     10.05046
_cell_length_b     10.05046
_cell_length_c     10.05046
_cell_angle_alpha  157.63882
_cell_angle_beta   157.63882
_cell_angle_gamma  31.83094
_cell_volume       146.82737
_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 0.00000 0.00000 0.00000 1.00000
  Sb1 Sb 0.75000 0.25000 0.50000 1.00000
  Sb2 Sb 0.25000 0.75000 0.50000 1.00000
  Sb3 Sb 0.57545 0.57545 0.00000 1.00000
  Sb4 Sb 0.42455 0.42455 0.00000 1.00000
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