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TaSb3

Alexandria ALEX

Alex-ID: agm005495432 · Space group: I4/mmm (#139)

Basic Information

Formula
TaSb3
Alex-ID
agm005495432
Elements
2
Sites
8
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
211.63
ų
Cell a
12.8174
Å
Cell b
12.8174
Å
Cell c
12.8174
Å
α angle
161.51
°
β angle
161.51
°
γ angle
26.26
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TaSb3
Ta
2.00 · 25.0%
Sb
6.00 · 75.0%

Energy & Stability

Energy above hull
0.5508
eV/atom
Formation energy
0.4395
eV/atom
Corrected total energy
-44.9237
eV
Raw total energy
-44.9237
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0082
eV
DOS at Fermi level
4.9163
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3_968_spg139

Decomposition

TaSb2 Sb

Computed at

2023-03-19 03:52:49.896483

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: agm005495432).

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 agm005495432
data_agm005495432
_cell_length_a     12.81744
_cell_length_b     12.81744
_cell_length_c     12.81744
_cell_angle_alpha  161.51390
_cell_angle_beta   161.51390
_cell_angle_gamma  26.25926
_cell_volume       211.62869
_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 0.66908 0.66908 0.00000 1.00000
  Ta2 Ta 0.33092 0.33092 0.00000 1.00000
  Sb1 Sb 0.00000 0.50000 0.50000 1.00000
  Sb2 Sb 0.50000 0.00000 0.50000 1.00000
  Sb3 Sb 0.75000 0.25000 0.50000 1.00000
  Sb4 Sb 0.25000 0.75000 0.50000 1.00000
  Sb5 Sb 0.87616 0.87616 0.00000 1.00000
  Sb6 Sb 0.12384 0.12384 0.00000 1.00000
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