K(Nb3Te4)4
Alexandria ALEXAlex-ID: agm017980968 · Space group: P-6 (#174)
Basic Information
Formula
K(Nb3Te4)4
Alex-ID
agm017980968
Elements
3
Sites
58
Space group
P-6 (#174)
Crystal system
hexagonal
Volume
1,500.25
ų
Cell a
10.8733
Å
Cell b
10.8733
Å
Cell c
14.6524
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
K(Nb3Te4)4
K
2.00 · 3.4%
Nb
24.00 · 41.4%
Te
32.00 · 55.2%
Energy & Stability
Energy above hull
0.0014
eV/atom
Formation energy
-0.5042
eV/atom
Corrected total energy
-373.6555
eV
Raw total energy
-373.6555
eV
Electronic Structure
Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
31.3641
Total magnetisation
0.0000
μB
Additional Information
Prototype ID
AB12C16_9_spg174
Decomposition
K(Nb3Te4)4
Computed at
2025-01-31 21:45:01
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: agm017980968).
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 agm017980968
data_agm017980968
_cell_length_a 10.87331
_cell_length_b 10.87331
_cell_length_c 14.65243
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 120.00000
_cell_volume 1500.25236
_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
K1 K 0.33333 0.66667 0.26057 1.00000
K2 K 0.33333 0.66667 0.73943 1.00000
Nb1 Nb 0.43365 0.15253 0.75017 1.00000
Nb2 Nb 0.43500 0.15449 0.00000 1.00000
Nb3 Nb 0.43365 0.15253 0.24983 1.00000
Nb4 Nb 0.43511 0.15502 0.50000 1.00000
Nb5 Nb 0.71888 0.56635 0.75017 1.00000
Nb6 Nb 0.71950 0.56500 0.00000 1.00000
Nb7 Nb 0.71991 0.56489 0.50000 1.00000
Nb8 Nb 0.71888 0.56635 0.24983 1.00000
Nb9 Nb 0.84747 0.28112 0.75017 1.00000
Nb10 Nb 0.84551 0.28050 0.00000 1.00000
Nb11 Nb 0.84747 0.28112 0.24983 1.00000
Nb12 Nb 0.84498 0.28009 0.50000 1.00000
Nb13 Nb 0.82399 0.05617 0.87676 1.00000
Nb14 Nb 0.82399 0.05617 0.12324 1.00000
Nb15 Nb 0.82362 0.05597 0.37661 1.00000
Nb16 Nb 0.82362 0.05597 0.62339 1.00000
Nb17 Nb 0.94383 0.76782 0.12324 1.00000
Nb18 Nb 0.94383 0.76782 0.87676 1.00000
Nb19 Nb 0.94403 0.76765 0.37661 1.00000
Nb20 Nb 0.94403 0.76765 0.62339 1.00000
Nb21 Nb 0.23218 0.17601 0.87676 1.00000
Nb22 Nb 0.23218 0.17601 0.12324 1.00000
Nb23 Nb 0.23235 0.17638 0.37661 1.00000
Nb24 Nb 0.23235 0.17638 0.62339 1.00000
Te1 Te 0.39885 0.38855 0.75029 1.00000
Te2 Te 0.39995 0.39297 0.00000 1.00000
Te3 Te 0.39885 0.38855 0.24971 1.00000
Te4 Te 0.39994 0.39343 0.50000 1.00000
Te5 Te 0.66667 0.33333 0.87469 1.00000
Te6 Te 0.66667 0.33333 0.12531 1.00000
Te7 Te 0.66667 0.33333 0.37456 1.00000
Te8 Te 0.66667 0.33333 0.62544 1.00000
Te9 Te 0.61145 0.01030 0.75029 1.00000
Te10 Te 0.60703 0.00698 0.00000 1.00000
Te11 Te 0.61145 0.01030 0.24971 1.00000
Te12 Te 0.60657 0.00651 0.50000 1.00000
Te13 Te 0.98970 0.60115 0.75029 1.00000
Te14 Te 0.99302 0.60005 0.00000 1.00000
Te15 Te 0.98970 0.60115 0.24971 1.00000
Te16 Te 0.99349 0.60006 0.50000 1.00000
Te17 Te 0.67068 0.73302 0.87581 1.00000
Te18 Te 0.67068 0.73302 0.12419 1.00000
Te19 Te 0.67112 0.73290 0.37586 1.00000
Te20 Te 0.67112 0.73290 0.62414 1.00000
Te21 Te 0.06234 0.32932 0.12419 1.00000
Te22 Te 0.06234 0.32932 0.87581 1.00000
Te23 Te 0.06178 0.32888 0.37586 1.00000
Te24 Te 0.06178 0.32888 0.62414 1.00000
Te25 Te 0.00000 0.00000 0.74994 1.00000
Te26 Te 0.00000 0.00000 0.00000 1.00000
Te27 Te 0.00000 0.00000 0.50000 1.00000
Te28 Te 0.00000 0.00000 0.25006 1.00000
Te29 Te 0.26698 0.93766 0.87581 1.00000
Te30 Te 0.26710 0.93822 0.37586 1.00000
Te31 Te 0.26710 0.93822 0.62414 1.00000
Te32 Te 0.26698 0.93766 0.12419 1.00000
