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Nb2Te9

Alexandria ALEX

Alex-ID: agm007757907 · Space group: C2/c (#15)

Alexandria Database API

Basic Information

Formula
Nb2Te9
Alex-ID
agm007757907
Elements
2
Sites
22
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
778.96
ų
Cell a
9.3379
Å
Cell b
9.3379
Å
Cell c
9.1669
Å
α angle
85.50
°
β angle
85.50
°
γ angle
100.88
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nb2Te9
Nb
4.00 · 18.2%
Te
18.00 · 81.8%

Energy & Stability

Energy above hull
0.0208
eV/atom
Formation energy
-0.2893
eV/atom
Corrected total energy
-103.1945
eV
Raw total energy
-103.1945
eV

Electronic Structure

Indirect band gap
0.4069
eV
Direct band gap
0.4827
eV
DOS at Fermi level
0.1021
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B9_5_spg2

Decomposition

NbTe4 Te

Computed at

2024-03-17 17:07:21.236955

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: agm007757907).

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 agm007757907
data_agm007757907
_cell_length_a     9.33788
_cell_length_b     9.33788
_cell_length_c     9.16687
_cell_angle_alpha  85.50221
_cell_angle_beta   85.50221
_cell_angle_gamma  100.88296
_cell_volume       778.96488
_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 0.13644 0.59794 0.41789 1.00000
  Nb2 Nb 0.40206 0.86356 0.08211 1.00000
  Nb3 Nb 0.86356 0.40206 0.58211 1.00000
  Nb4 Nb 0.59794 0.13644 0.91789 1.00000
  Te1 Te 0.30380 0.59478 0.95039 1.00000
  Te2 Te 0.40522 0.69620 0.54961 1.00000
  Te3 Te 0.90691 0.29354 0.88264 1.00000
  Te4 Te 0.70646 0.09309 0.61736 1.00000
  Te5 Te 0.09309 0.70646 0.11736 1.00000
  Te6 Te 0.29354 0.90691 0.38264 1.00000
  Te7 Te 0.68163 0.85203 0.93875 1.00000
  Te8 Te 0.14797 0.31837 0.56125 1.00000
  Te9 Te 0.31837 0.14797 0.06125 1.00000
  Te10 Te 0.85203 0.68163 0.43875 1.00000
  Te11 Te 0.67560 0.00027 0.18190 1.00000
  Te12 Te 0.99973 0.32440 0.31810 1.00000
  Te13 Te 0.32440 0.99973 0.81810 1.00000
  Te14 Te 0.00027 0.67560 0.68190 1.00000
  Te15 Te 0.59478 0.30380 0.45039 1.00000
  Te16 Te 0.69620 0.40522 0.04961 1.00000
  Te17 Te 0.41470 0.58530 0.25000 1.00000
  Te18 Te 0.58530 0.41470 0.75000 1.00000
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