Nb7Te6
Alexandria ALEXAlex-ID: agm005221468 · Space group: P-1 (#2)
Basic Information
Formula
Nb7Te6
Alex-ID
agm005221468
Elements
2
Sites
52
Space group
P-1 (#2)
Crystal system
triclinic
Volume
1,191.88
ų
Cell a
11.1134
Å
Cell b
15.0510
Å
Cell c
15.2959
Å
α angle
49.15
°
β angle
43.34
°
γ angle
75.72
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Nb7Te6
Nb
28.00 · 53.8%
Te
24.00 · 46.2%
Energy & Stability
Energy above hull
0.0044
eV/atom
Formation energy
-0.3970
eV/atom
Corrected total energy
-377.9997
eV
Raw total energy
-377.9997
eV
Electronic Structure
Indirect band gap
0.0000
eV
Direct band gap
0.0203
eV
DOS at Fermi level
28.3522
Total magnetisation
0.0000
μB
Additional Information
Prototype ID
A6B7_406_spg2
Decomposition
Nb3Te2 Nb3Te4
Computed at
2024-10-06 05:50:12
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: agm005221468).
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
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Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm005221468
data_agm005221468
_cell_length_a 11.11339
_cell_length_b 15.05101
_cell_length_c 15.29592
_cell_angle_alpha 49.15272
_cell_angle_beta 43.33687
_cell_angle_gamma 75.72436
_cell_volume 1191.88251
_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 0.08085 0.68744 0.19286 1.00000
Nb2 Nb 0.99610 0.99895 0.50455 1.00000
Nb3 Nb 0.00390 0.50105 0.49545 1.00000
Nb4 Nb 0.06183 0.12894 0.55892 1.00000
Nb5 Nb 0.40350 0.18049 0.21072 1.00000
Nb6 Nb 0.06218 0.62551 0.55921 1.00000
Nb7 Nb 0.40919 0.68556 0.19576 1.00000
Nb8 Nb 0.27104 0.37584 0.43793 1.00000
Nb9 Nb 0.33214 0.99793 0.50220 1.00000
Nb10 Nb 0.27201 0.88230 0.43185 1.00000
Nb11 Nb 0.33778 0.50111 0.49543 1.00000
Nb12 Nb 0.40090 0.12905 0.55926 1.00000
Nb13 Nb 0.72369 0.18097 0.20891 1.00000
Nb14 Nb 0.39349 0.61868 0.56750 1.00000
Nb15 Nb 0.27631 0.31903 0.79109 1.00000
Nb16 Nb 0.74201 0.68878 0.19258 1.00000
Nb17 Nb 0.59910 0.37095 0.44074 1.00000
Nb18 Nb 0.25799 0.81122 0.80742 1.00000
Nb19 Nb 0.66222 0.99889 0.50457 1.00000
Nb20 Nb 0.60651 0.88132 0.43250 1.00000
Nb21 Nb 0.66786 0.50207 0.49780 1.00000
Nb22 Nb 0.72896 0.12416 0.56207 1.00000
Nb23 Nb 0.72799 0.61770 0.56815 1.00000
Nb24 Nb 0.59650 0.31951 0.78928 1.00000
Nb25 Nb 0.93817 0.37106 0.44108 1.00000
Nb26 Nb 0.59081 0.81444 0.80424 1.00000
Nb27 Nb 0.93782 0.87449 0.44079 1.00000
Nb28 Nb 0.91915 0.81256 0.80714 1.00000
Te1 Te 0.13128 0.28381 0.26764 1.00000
Te2 Te 0.30483 0.07049 0.16436 1.00000
Te3 Te 0.13463 0.79349 0.26584 1.00000
Te4 Te 0.32292 0.55828 0.15586 1.00000
Te5 Te 0.46661 0.29456 0.26914 1.00000
Te6 Te 0.01554 0.43170 0.83309 1.00000
Te7 Te 0.66945 0.06851 0.14102 1.00000
Te8 Te 0.46745 0.79151 0.26950 1.00000
Te9 Te 0.18851 0.21606 0.73311 1.00000
Te10 Te 0.01465 0.94344 0.83770 1.00000
Te11 Te 0.66037 0.55862 0.15639 1.00000
Te12 Te 0.20117 0.71086 0.72771 1.00000
Te13 Te 0.81149 0.28394 0.26689 1.00000
Te14 Te 0.33055 0.43149 0.85898 1.00000
Te15 Te 0.98446 0.06830 0.16691 1.00000
Te16 Te 0.79883 0.78914 0.27229 1.00000
Te17 Te 0.53339 0.20544 0.73086 1.00000
Te18 Te 0.33963 0.94138 0.84361 1.00000
Te19 Te 0.98535 0.55656 0.16230 1.00000
Te20 Te 0.53255 0.70849 0.73050 1.00000
Te21 Te 0.69517 0.42951 0.83564 1.00000
Te22 Te 0.86872 0.21619 0.73236 1.00000
Te23 Te 0.67708 0.94172 0.84414 1.00000
Te24 Te 0.86537 0.70651 0.73416 1.00000
