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Ta(TcSb)2

Alexandria ALEX

Alex-ID: agm005408169 · Space group: I4/mmm (#139)

Basic Information

Formula
Ta(TcSb)2
Alex-ID
agm005408169
Elements
3
Sites
5
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
101.08
ų
Cell a
5.3883
Å
Cell b
5.3883
Å
Cell c
5.3883
Å
α angle
124.98
°
β angle
124.98
°
γ angle
81.57
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ta(TcSb)2
Ta
1.00 · 20.0%
Tc
2.00 · 40.0%
Sb
2.00 · 40.0%

Energy & Stability

Energy above hull
0.9266
eV/atom
Formation energy
0.7171
eV/atom
Corrected total energy
-37.2437
eV
Raw total energy
-37.2437
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.1692
Total magnetisation
0.3016
μB

Additional Information

Prototype ID

AB2C2_40_spg139

Decomposition

TcSb2 TaTc

Computed at

2023-03-17 21:36:15.163478

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: agm005408169).

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 agm005408169
data_agm005408169
_cell_length_a     5.38835
_cell_length_b     5.38835
_cell_length_c     5.38835
_cell_angle_alpha  124.98356
_cell_angle_beta   124.98356
_cell_angle_gamma  81.56527
_cell_volume       101.08446
_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
  Tc1 Tc 0.63988 0.63988 0.00000 1.00000
  Tc2 Tc 0.36012 0.36012 0.00000 1.00000
  Sb1 Sb 0.25000 0.75000 0.50000 1.00000
  Sb2 Sb 0.75000 0.25000 0.50000 1.00000
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