Navigation

HEAS Data Platform · Materials Science Database

TaSb5

Alexandria ALEX

Alex-ID: agm005462920 · Space group: Cmmm (#65)

Basic Information

Formula
TaSb5
Alex-ID
agm005462920
Elements
2
Sites
6
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
153.77
ų
Cell a
8.4323
Å
Cell b
8.4323
Å
Cell c
3.6519
Å
α angle
90.00
°
β angle
90.00
°
γ angle
143.69
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TaSb5
Ta
1.00 · 16.7%
Sb
5.00 · 83.3%

Energy & Stability

Energy above hull
0.3578
eV/atom
Formation energy
0.2836
eV/atom
Corrected total energy
-30.7631
eV
Raw total energy
-30.7631
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0367
eV
DOS at Fermi level
2.8568
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5_72_spg65

Decomposition

TaSb2 Sb

Computed at

2023-03-21 19:29:12.303238

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: agm005462920).

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 agm005462920
data_agm005462920
_cell_length_a     8.43235
_cell_length_b     8.43235
_cell_length_c     3.65189
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  143.68685
_cell_volume       153.77338
_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 0.50000 0.50000 0.00000 1.00000
  Sb1 Sb 0.35680 0.64320 0.50000 1.00000
  Sb2 Sb 0.15509 0.84491 0.00000 1.00000
  Sb3 Sb 0.00000 0.00000 0.50000 1.00000
  Sb4 Sb 0.84491 0.15509 0.00000 1.00000
  Sb5 Sb 0.64320 0.35680 0.50000 1.00000
Get direct link