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NbSbTe2

Alexandria ALEX

Alex-ID: agm003622016 · Space group: Cmcm (#63)

Basic Information

Formula
NbSbTe2
Alex-ID
agm003622016
Elements
3
Sites
8
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
203.03
ų
Cell a
4.6664
Å
Cell b
5.5134
Å
Cell c
8.7188
Å
α angle
90.00
°
β angle
90.00
°
γ angle
115.16
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NbSbTe2
Nb
2.00 · 25.0%
Sb
2.00 · 25.0%
Te
4.00 · 50.0%

Energy & Stability

Energy above hull
0.2954
eV/atom
Formation energy
-0.0622
eV/atom
Corrected total energy
-41.4485
eV
Raw total energy
-41.4485
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0450
eV
DOS at Fermi level
4.4968
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_747_spg63

Decomposition

Nb3Sb2Te5 Sb16Te3 NbTe2

Computed at

2022-04-14 16:22:08.869538

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: agm003622016).

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 agm003622016
data_agm003622016
_cell_length_a     4.66642
_cell_length_b     5.51336
_cell_length_c     8.71876
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  115.15839
_cell_volume       203.03405
_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
  Nb1 Nb 0.77464 0.55011 0.75000 1.00000
  Nb2 Nb 0.22536 0.44989 0.25000 1.00000
  Sb1 Sb 0.91673 0.83271 0.25000 1.00000
  Sb2 Sb 0.08327 0.16729 0.75000 1.00000
  Te1 Te 0.35374 0.70627 0.55669 1.00000
  Te2 Te 0.64626 0.29373 0.44331 1.00000
  Te3 Te 0.35374 0.70627 0.94331 1.00000
  Te4 Te 0.64626 0.29373 0.05669 1.00000
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