Nb3Te12I
Alexandria ALEXAlex-ID: agm012280285 · Space group: P-42_1c (#114)
Basic Information
Formula
Nb3Te12I
Alex-ID
agm012280285
Elements
3
Sites
64
Space group
P-42_1c (#114)
Crystal system
tetragonal
Volume
2,244.93
ų
Cell a
10.3825
Å
Cell b
10.3826
Å
Cell c
20.8254
Å
α angle
89.98
°
β angle
90.01
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Nb3Te12I
Nb
12.00 · 18.8%
Te
48.00 · 75.0%
I
4.00 · 6.3%
Energy & Stability
Energy above hull
0.0147
eV/atom
Formation energy
-0.3257
eV/atom
Corrected total energy
-298.6825
eV
Raw total energy
-298.6825
eV
Electronic Structure
Indirect band gap
0.1976
eV
Direct band gap
0.2416
eV
DOS at Fermi level
7.4230
Total magnetisation
0.0000
μB
Additional Information
Prototype ID
AB3C12_8_spg128
Decomposition
NbTe4I NbTe4
Computed at
2024-12-11 07:33:40.820880
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: agm012280285).
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
|
Drag to rotate · Scroll to zoom · Right-click to pan
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm012280285
data_agm012280285
_cell_length_a 10.38254
_cell_length_b 10.38257
_cell_length_c 20.82544
_cell_angle_alpha 89.98044
_cell_angle_beta 90.00765
_cell_angle_gamma 89.99789
_cell_volume 2244.92879
_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 0.50013 0.99990 0.23863 1.00000
Nb2 Nb 0.00017 0.49988 0.26134 1.00000
Nb3 Nb 0.49986 0.00012 0.73864 1.00000
Nb4 Nb 0.99985 0.50011 0.76134 1.00000
Nb5 Nb 0.00020 0.49986 0.42229 1.00000
Nb6 Nb 0.50017 0.99979 0.41905 1.00000
Nb7 Nb 0.49996 0.00006 0.07772 1.00000
Nb8 Nb 0.99994 0.50007 0.08099 1.00000
Nb9 Nb 0.00012 0.49993 0.58100 1.00000
Nb10 Nb 0.50010 0.99995 0.57773 1.00000
Nb11 Nb 0.49970 0.00016 0.91905 1.00000
Nb12 Nb 0.99979 0.50015 0.92228 1.00000
Te1 Te 0.05698 0.28354 0.33563 1.00000
Te2 Te 0.94345 0.71619 0.33556 1.00000
Te3 Te 0.20925 0.44614 0.17599 1.00000
Te4 Te 0.70925 0.05359 0.32400 1.00000
Te5 Te 0.29108 0.94601 0.32400 1.00000
Te6 Te 0.44341 0.78361 0.16440 1.00000
Te7 Te 0.55680 0.21631 0.16440 1.00000
Te8 Te 0.79091 0.55378 0.17608 1.00000
Te9 Te 0.94625 0.70923 0.67593 1.00000
Te10 Te 0.05381 0.29086 0.67613 1.00000
Te11 Te 0.78349 0.55697 0.83555 1.00000
Te12 Te 0.28361 0.94340 0.66436 1.00000
Te13 Te 0.71631 0.05674 0.66447 1.00000
Te14 Te 0.55349 0.20926 0.82398 1.00000
Te15 Te 0.44589 0.79106 0.82403 1.00000
Te16 Te 0.79872 0.60631 0.50280 1.00000
Te17 Te 0.21614 0.44340 0.83563 1.00000
Te18 Te 0.30664 0.11266 0.83457 1.00000
Te19 Te 0.69278 0.88766 0.83469 1.00000
Te20 Te 0.38209 0.19462 0.65589 1.00000
Te21 Te 0.61794 0.80548 0.65613 1.00000
Te22 Te 0.11771 0.69467 0.84395 1.00000
Te23 Te 0.19309 0.61251 0.66539 1.00000
Te24 Te 0.80695 0.38748 0.66534 1.00000
Te25 Te 0.11261 0.69302 0.16536 1.00000
Te26 Te 0.69464 0.88206 0.15597 1.00000
Te27 Te 0.30552 0.11794 0.15604 1.00000
Te28 Te 0.61264 0.80673 0.33464 1.00000
Te29 Te 0.38766 0.19290 0.33461 1.00000
Te30 Te 0.88753 0.30692 0.16538 1.00000
Te31 Te 0.80571 0.38185 0.34399 1.00000
Te32 Te 0.19472 0.61780 0.34397 1.00000
Te33 Te 0.77822 0.46171 0.00385 1.00000
Te34 Te 0.46125 0.22176 0.99621 1.00000
Te35 Te 0.53831 0.77848 0.99619 1.00000
Te36 Te 0.27851 0.03838 0.49614 1.00000
Te37 Te 0.72179 0.96126 0.49625 1.00000
Te38 Te 0.22150 0.53855 0.00379 1.00000
Te39 Te 0.03867 0.72152 0.50376 1.00000
Te40 Te 0.96174 0.27826 0.50387 1.00000
Te41 Te 0.10622 0.29864 0.00285 1.00000
Te42 Te 0.29834 0.89366 0.99725 1.00000
Te43 Te 0.70125 0.10660 0.99710 1.00000
Te44 Te 0.60667 0.20126 0.49711 1.00000
Te45 Te 0.39367 0.79840 0.49725 1.00000
Te46 Te 0.89349 0.70161 0.00285 1.00000
Te47 Te 0.20165 0.39351 0.50292 1.00000
Te48 Te 0.88173 0.30568 0.84400 1.00000
I1 I 0.50003 0.49975 0.38483 1.00000
I2 I 0.00017 0.00011 0.11503 1.00000
I3 I 0.50026 0.49999 0.61492 1.00000
I4 I 0.99945 0.00023 0.88494 1.00000
