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Nb(SbTe)2

Alexandria ALEX

Alex-ID: agm002936628 · Space group: I4/mmm (#139)

Basic Information

Formula
Nb(SbTe)2
Alex-ID
agm002936628
Elements
3
Sites
5
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
159.35
ų
Cell a
3.9797
Å
Cell b
3.9797
Å
Cell c
10.4477
Å
α angle
79.02
°
β angle
79.02
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nb(SbTe)2
Sb
2.00 · 40.0%
Nb
1.00 · 20.0%
Te
2.00 · 40.0%

Energy & Stability

Energy above hull
0.6809
eV/atom
Formation energy
0.3900
eV/atom
Corrected total energy
-22.6477
eV
Raw total energy
-22.6477
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0033
eV
DOS at Fermi level
2.6821
Total magnetisation
1.0652
μB

Additional Information

Prototype ID

AB2C2_106_spg139

Decomposition

Nb3Sb2Te5 Sb16Te3 NbTe2

Computed at

2016-12-08 20:48:12

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: agm002936628).

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 agm002936628
data_agm002936628
_cell_length_a     3.97967
_cell_length_b     3.97967
_cell_length_c     10.44775
_cell_angle_alpha  79.02061
_cell_angle_beta   79.02061
_cell_angle_gamma  90.00000
_cell_volume       159.35414
_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 0.42898 0.42898 0.14203 1.00000
  Sb2 Sb 0.57102 0.57102 0.85797 1.00000
  Nb1 Nb 0.00000 0.00000 0.00000 1.00000
  Te1 Te 0.75000 0.25000 0.50000 1.00000
  Te2 Te 0.25000 0.75000 0.50000 1.00000
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