K3NbTe4
Alexandria ALEXAlex-ID: agm015586906 · Space group: Pnma (#62)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB3C4_1170_spg62
K3NbTe4
2025-01-29 21:58:41
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm015586906).
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
@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…
# CIF generated by HEAS from Alexandria entry agm015586906
data_agm015586906
_cell_length_a 11.92596
_cell_length_b 10.47447
_cell_length_c 10.43213
_cell_angle_alpha 90.01779
_cell_angle_beta 90.01471
_cell_angle_gamma 90.09221
_cell_volume 1303.16005
_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 0.74908 0.59103 0.62183 1.00000
K2 K 0.24907 0.09117 0.87830 1.00000
K3 K 0.25092 0.40897 0.37817 1.00000
K4 K 0.75093 0.90883 0.12170 1.00000
K5 K 0.45095 0.70367 0.05587 1.00000
K6 K 0.04907 0.79628 0.55582 1.00000
K7 K 0.54903 0.20310 0.44468 1.00000
K8 K 0.95095 0.29694 0.94465 1.00000
K9 K 0.54905 0.29633 0.94413 1.00000
K10 K 0.95093 0.20372 0.44418 1.00000
K11 K 0.45097 0.79690 0.55532 1.00000
K12 K 0.04905 0.70306 0.05535 1.00000
Nb1 Nb 0.25035 0.51572 0.78898 1.00000
Nb2 Nb 0.24969 0.98444 0.28900 1.00000
Nb3 Nb 0.75031 0.01556 0.71100 1.00000
Nb4 Nb 0.74965 0.48428 0.21102 1.00000
Te1 Te 0.43247 0.44763 0.66513 1.00000
Te2 Te 0.93160 0.55289 0.33525 1.00000
Te3 Te 0.06753 0.05260 0.16515 1.00000
Te4 Te 0.56844 0.94691 0.83527 1.00000
Te5 Te 0.74995 0.58599 0.97957 1.00000
Te6 Te 0.75003 0.91374 0.47950 1.00000
Te7 Te 0.24997 0.08626 0.52050 1.00000
Te8 Te 0.25005 0.41401 0.02043 1.00000
Te9 Te 0.74966 0.23446 0.18979 1.00000
Te10 Te 0.75031 0.26540 0.68984 1.00000
Te11 Te 0.24969 0.73460 0.31016 1.00000
Te12 Te 0.25034 0.76554 0.81021 1.00000
Te13 Te 0.56753 0.55237 0.33487 1.00000
Te14 Te 0.93247 0.94740 0.83485 1.00000
Te15 Te 0.43156 0.05309 0.16473 1.00000
Te16 Te 0.06840 0.44711 0.66475 1.00000
