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Nb3TeSe5

Alexandria ALEX

Alex-ID: agm003563766 · Space group: C2/m (#12)

Basic Information

Formula
Nb3TeSe5
Alex-ID
agm003563766
Elements
3
Sites
18
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
444.43
ų
Cell a
7.3831
Å
Cell b
7.3831
Å
Cell c
9.9762
Å
α angle
64.94
°
β angle
64.94
°
γ angle
75.30
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nb3TeSe5
Nb
6.00 · 33.3%
Te
2.00 · 11.1%
Se
10.00 · 55.6%

Energy & Stability

Energy above hull
0.2410
eV/atom
Formation energy
-0.5511
eV/atom
Corrected total energy
-111.5270
eV
Raw total energy
-111.5270
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0354
eV
DOS at Fermi level
10.4548
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C5_191_spg12

Decomposition

Nb7Se12 NbTe4 NbSe2

Computed at

2022-03-25 06:07:48.383646

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: agm003563766).

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 agm003563766
data_agm003563766
_cell_length_a     7.38307
_cell_length_b     7.38307
_cell_length_c     9.97616
_cell_angle_alpha  64.94476
_cell_angle_beta   64.94476
_cell_angle_gamma  75.29819
_cell_volume       444.43039
_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 0.66627 0.66627 0.84070 1.00000
  Nb2 Nb 0.64683 0.64683 0.34520 1.00000
  Nb3 Nb 0.00000 0.00000 0.00000 1.00000
  Nb4 Nb 0.00000 0.00000 0.50000 1.00000
  Nb5 Nb 0.33373 0.33373 0.15930 1.00000
  Nb6 Nb 0.35317 0.35317 0.65480 1.00000
  Te1 Te 0.10345 0.10345 0.68701 1.00000
  Te2 Te 0.89655 0.89655 0.31299 1.00000
  Se1 Se 0.95846 0.37193 0.32601 1.00000
  Se2 Se 0.29196 0.70804 0.00000 1.00000
  Se3 Se 0.76357 0.76357 0.03315 1.00000
  Se4 Se 0.42474 0.42474 0.36135 1.00000
  Se5 Se 0.57526 0.57526 0.63865 1.00000
  Se6 Se 0.23643 0.23643 0.96685 1.00000
  Se7 Se 0.37193 0.95846 0.32601 1.00000
  Se8 Se 0.70804 0.29196 0.00000 1.00000
  Se9 Se 0.04154 0.62807 0.67399 1.00000
  Se10 Se 0.62807 0.04154 0.67399 1.00000
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