K3Nb2Se11
Alexandria ALEXAlex-ID: agm007883297 · Space group: C2/c (#15)
Basic Information
Formula
K3Nb2Se11
Alex-ID
agm007883297
Elements
3
Sites
64
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
2,053.66
ų
Cell a
19.4121
Å
Cell b
19.4121
Å
Cell c
12.9736
Å
α angle
79.19
°
β angle
100.81
°
γ angle
154.66
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
K3Nb2Se11
K
12.00 · 18.8%
Nb
8.00 · 12.5%
Se
44.00 · 68.8%
Energy & Stability
Energy above hull
0.0001
eV/atom
Formation energy
-0.7553
eV/atom
Corrected total energy
-295.7110
eV
Raw total energy
-295.7110
eV
Electronic Structure
Indirect band gap
0.9570
eV
Direct band gap
0.9925
eV
DOS at Fermi level
-0.2521
Total magnetisation
0.0000
μB
Additional Information
Prototype ID
A2B3C11_12_spg15
Decomposition
K3Nb2Se11
Computed at
2024-12-22 05:06:31
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: agm007883297).
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 agm007883297
data_agm007883297
_cell_length_a 19.41211
_cell_length_b 19.41211
_cell_length_c 12.97363
_cell_angle_alpha 79.18985
_cell_angle_beta 100.81015
_cell_angle_gamma 154.65596
_cell_volume 2053.65620
_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 0.16356 0.40766 0.66618 1.00000
K2 K 0.83338 0.59539 0.33350 1.00000
K3 K 0.40461 0.16662 0.83350 1.00000
K4 K 0.42951 0.85124 0.74030 1.00000
K5 K 0.84815 0.43255 0.75941 1.00000
K6 K 0.18096 0.12054 0.10483 1.00000
K7 K 0.56745 0.15185 0.25941 1.00000
K8 K 0.81603 0.88260 0.89478 1.00000
K9 K 0.14876 0.57049 0.24030 1.00000
K10 K 0.87946 0.81904 0.60483 1.00000
K11 K 0.11740 0.18397 0.39478 1.00000
K12 K 0.59234 0.83644 0.16618 1.00000
Nb1 Nb 0.89383 0.73249 0.92657 1.00000
Nb2 Nb 0.96521 0.61352 0.08395 1.00000
Nb3 Nb 0.72937 0.89684 0.57309 1.00000
Nb4 Nb 0.26751 0.10617 0.42657 1.00000
Nb5 Nb 0.38648 0.03479 0.58395 1.00000
Nb6 Nb 0.03173 0.38954 0.91573 1.00000
Nb7 Nb 0.10316 0.27063 0.07309 1.00000
Nb8 Nb 0.61046 0.96827 0.41573 1.00000
Se1 Se 0.73339 0.07411 0.94812 1.00000
Se2 Se 0.77568 0.67679 0.08512 1.00000
Se3 Se 0.43649 0.69699 0.44276 1.00000
Se4 Se 0.00979 0.91977 0.35525 1.00000
Se5 Se 0.26358 0.92897 0.05154 1.00000
Se6 Se 0.89523 0.36494 0.99722 1.00000
Se7 Se 0.30301 0.56351 0.94276 1.00000
Se8 Se 0.29740 0.67036 0.99752 1.00000
Se9 Se 0.37746 0.45274 0.07512 1.00000
Se10 Se 0.92024 0.16170 0.90146 1.00000
Se11 Se 0.07103 0.73642 0.55154 1.00000
Se12 Se 0.98460 0.27083 0.13792 1.00000
Se13 Se 0.22129 0.42903 0.22990 1.00000
Se14 Se 0.56359 0.97422 0.23433 1.00000
Se15 Se 0.61953 0.55039 0.92452 1.00000
Se16 Se 0.72917 0.01540 0.63792 1.00000
Se17 Se 0.83830 0.07976 0.40146 1.00000
Se18 Se 0.32321 0.22432 0.58512 1.00000
Se19 Se 0.77568 0.57406 0.76978 1.00000
Se20 Se 0.42594 0.22432 0.26978 1.00000
Se21 Se 0.56040 0.30604 0.55692 1.00000
Se22 Se 0.92589 0.26661 0.44812 1.00000
Se23 Se 0.15860 0.92326 0.59820 1.00000
Se24 Se 0.10170 0.63811 0.00246 1.00000
Se25 Se 0.26779 0.98768 0.36176 1.00000
Se26 Se 0.91675 0.01289 0.14439 1.00000
Se27 Se 0.22132 0.32634 0.91451 1.00000
Se28 Se 0.57097 0.77871 0.72990 1.00000
Se29 Se 0.54726 0.62254 0.57512 1.00000
Se30 Se 0.67366 0.77868 0.41451 1.00000
Se31 Se 0.08023 0.99021 0.85525 1.00000
Se32 Se 0.63506 0.10477 0.49722 1.00000
Se33 Se 0.69396 0.43960 0.05692 1.00000
Se34 Se 0.69954 0.33270 0.00218 1.00000
Se35 Se 0.01232 0.73221 0.86176 1.00000
Se36 Se 0.32964 0.70260 0.49752 1.00000
Se37 Se 0.98711 0.08325 0.64439 1.00000
Se38 Se 0.43333 0.02882 0.76536 1.00000
Se39 Se 0.36189 0.89830 0.50246 1.00000
Se40 Se 0.44961 0.38047 0.42452 1.00000
Se41 Se 0.07674 0.84140 0.09820 1.00000
Se42 Se 0.66730 0.30046 0.50218 1.00000
Se43 Se 0.02578 0.43641 0.73433 1.00000
Se44 Se 0.97118 0.56667 0.26536 1.00000
