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TaSb2

Alexandria ALEX

Alex-ID: agm003201409 · Space group: C2/m (#12)

Basic Information

Formula
TaSb2
Alex-ID
agm003201409
Elements
2
Sites
6
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
138.01
ų
Cell a
5.4905
Å
Cell b
5.4905
Å
Cell c
8.3794
Å
α angle
61.45
°
β angle
61.45
°
γ angle
39.35
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TaSb2
Sb
4.00 · 66.7%
Ta
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.1484
eV/atom
Corrected total energy
-41.0849
eV
Raw total energy
-41.0849
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0749
eV
DOS at Fermi level
1.0541
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2_83_spg12

Decomposition

TaSb2

Computed at

2021-12-03 04:46:47.694376

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: agm003201409).

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 agm003201409
data_agm003201409
_cell_length_a     5.49048
_cell_length_b     5.49048
_cell_length_c     8.37940
_cell_angle_alpha  61.45245
_cell_angle_beta   61.45245
_cell_angle_gamma  39.35336
_cell_volume       138.01224
_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
  Sb1 Sb 0.40516 0.40516 0.38731 1.00000
  Sb2 Sb 0.59484 0.59484 0.61269 1.00000
  Sb3 Sb 0.85157 0.85157 0.03490 1.00000
  Sb4 Sb 0.14843 0.14843 0.96510 1.00000
  Ta1 Ta 0.15053 0.15053 0.31180 1.00000
  Ta2 Ta 0.84947 0.84947 0.68820 1.00000
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