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TcNiSb2

Alexandria ALEX

Alex-ID: agm002869332 · Space group: I-42d (#122)

Basic Information

Formula
TcNiSb2
Alex-ID
agm002869332
Elements
3
Sites
8
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
200.22
ų
Cell a
5.8823
Å
Cell b
5.8823
Å
Cell c
7.1263
Å
α angle
65.62
°
β angle
65.62
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TcNiSb2
Sb
4.00 · 50.0%
Tc
2.00 · 25.0%
Ni
2.00 · 25.0%

Energy & Stability

Energy above hull
0.6491
eV/atom
Formation energy
0.4987
eV/atom
Corrected total energy
-44.7997
eV
Raw total energy
-44.7997
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.2331
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_7_spg122

Decomposition

NiSb2 Tc

Computed at

2016-03-19 06:01:23

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: agm002869332).

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 agm002869332
data_agm002869332
_cell_length_a     5.88232
_cell_length_b     5.88232
_cell_length_c     7.12630
_cell_angle_alpha  65.62424
_cell_angle_beta   65.62424
_cell_angle_gamma  90.00000
_cell_volume       200.22211
_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 0.61195 0.12500 0.25000 1.00000
  Sb2 Sb 0.13805 0.62500 0.25000 1.00000
  Sb3 Sb 0.37500 0.38805 0.75000 1.00000
  Sb4 Sb 0.87500 0.86195 0.75000 1.00000
  Tc1 Tc 0.00000 0.00000 0.00000 1.00000
  Tc2 Tc 0.75000 0.25000 0.50000 1.00000
  Ni1 Ni 0.50000 0.50000 0.00000 1.00000
  Ni2 Ni 0.25000 0.75000 0.50000 1.00000
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