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TaReSb2

Alexandria ALEX

Alex-ID: agm002885271 · Space group: I-42d (#122)

Basic Information

Formula
TaReSb2
Alex-ID
agm002885271
Elements
3
Sites
8
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
169.41
ų
Cell a
4.2138
Å
Cell b
4.2138
Å
Cell c
9.9956
Å
α angle
77.83
°
β angle
77.83
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TaReSb2
Re
2.00 · 25.0%
Sb
4.00 · 50.0%
Ta
2.00 · 25.0%

Energy & Stability

Energy above hull
0.9503
eV/atom
Formation energy
0.7394
eV/atom
Corrected total energy
-59.1756
eV
Raw total energy
-59.1756
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0035
eV
DOS at Fermi level
7.5849
Total magnetisation
0.8176
μB

Additional Information

Prototype ID

ABC2_234_spg122

Decomposition

TaRe Sb

Computed at

2016-03-19 02:16:57

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: agm002885271).

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 agm002885271
data_agm002885271
_cell_length_a     4.21380
_cell_length_b     4.21380
_cell_length_c     9.99555
_cell_angle_alpha  77.83173
_cell_angle_beta   77.83173
_cell_angle_gamma  90.00000
_cell_volume       169.41290
_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
  Re1 Re 0.00000 0.00000 0.00000 1.00000
  Re2 Re 0.75000 0.25000 0.50000 1.00000
  Sb1 Sb 0.63330 0.12500 0.25000 1.00000
  Sb2 Sb 0.11670 0.62500 0.25000 1.00000
  Sb3 Sb 0.37500 0.36670 0.75000 1.00000
  Sb4 Sb 0.87500 0.88330 0.75000 1.00000
  Ta1 Ta 0.50000 0.50000 0.00000 1.00000
  Ta2 Ta 0.25000 0.75000 0.50000 1.00000
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