K(Nb2Cl5)4
Alexandria ALEXAlex-ID: agm005231668 · Space group: Pm (#6)
Basic Information
Formula
K(Nb2Cl5)4
Alex-ID
agm005231668
Elements
3
Sites
87
Space group
Pm (#6)
Crystal system
monoclinic
Volume
2,383.78
ų
Cell a
18.2408
Å
Cell b
9.5840
Å
Cell c
13.6357
Å
α angle
89.98
°
β angle
90.00
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
K(Nb2Cl5)4
K
3.00 · 3.4%
Nb
24.00 · 27.6%
Cl
60.00 · 69.0%
Energy & Stability
Energy above hull
0.0000
eV/atom
Formation energy
-1.7359
eV/atom
Corrected total energy
-471.2349
eV
Raw total energy
-471.2349
eV
Electronic Structure
Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
24.5516
Total magnetisation
0.0002
μB
Additional Information
Prototype ID
AB8C20_1_spg6
Decomposition
K(Nb2Cl5)4
Computed at
2023-04-28 16:32:56.196843
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: agm005231668).
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 agm005231668
data_agm005231668
_cell_length_a 18.24083
_cell_length_b 9.58395
_cell_length_c 13.63566
_cell_angle_alpha 89.98059
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 2383.77584
_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 0.50000 0.31265 0.25373 1.00000
K2 K 0.50000 0.31238 0.74598 1.00000
K3 K 0.00000 0.68803 0.74678 1.00000
Nb1 Nb 0.21902 0.35728 0.39115 1.00000
Nb2 Nb 0.27874 0.64488 0.39114 1.00000
Nb3 Nb 0.78098 0.35728 0.39115 1.00000
Nb4 Nb 0.72126 0.64488 0.39114 1.00000
Nb5 Nb 0.27935 0.64367 0.60849 1.00000
Nb6 Nb 0.21980 0.35675 0.60840 1.00000
Nb7 Nb 0.72065 0.64367 0.60849 1.00000
Nb8 Nb 0.78020 0.35675 0.60840 1.00000
Nb9 Nb 0.00000 0.95880 0.00120 1.00000
Nb10 Nb 0.50000 0.03757 0.99990 1.00000
Nb11 Nb 0.08159 0.17660 0.10963 1.00000
Nb12 Nb 0.41885 0.82296 0.10866 1.00000
Nb13 Nb 0.91841 0.17660 0.10963 1.00000
Nb14 Nb 0.58115 0.82296 0.10866 1.00000
Nb15 Nb 0.41891 0.82281 0.89135 1.00000
Nb16 Nb 0.08131 0.17664 0.89124 1.00000
Nb17 Nb 0.58109 0.82281 0.89135 1.00000
Nb18 Nb 0.91869 0.17664 0.89124 1.00000
Nb19 Nb 0.35454 0.42031 0.49948 1.00000
Nb20 Nb 0.14321 0.58145 0.49962 1.00000
Nb21 Nb 0.64546 0.42031 0.49948 1.00000
Nb22 Nb 0.85679 0.58145 0.49962 1.00000
Nb23 Nb 0.00000 0.39269 0.00084 1.00000
Nb24 Nb 0.50000 0.60974 0.00009 1.00000
Cl1 Cl 0.00000 0.16905 0.25264 1.00000
Cl2 Cl 0.50000 0.83236 0.25321 1.00000
Cl3 Cl 0.50000 0.83200 0.74672 1.00000
Cl4 Cl 0.00000 0.16728 0.74716 1.00000
Cl5 Cl 0.24945 0.50077 0.24758 1.00000
Cl6 Cl 0.75055 0.50077 0.24758 1.00000
Cl7 Cl 0.24998 0.49977 0.75254 1.00000
Cl8 Cl 0.75002 0.49977 0.75254 1.00000
Cl9 Cl 0.34000 0.23658 0.37293 1.00000
Cl10 Cl 0.15906 0.76328 0.37389 1.00000
Cl11 Cl 0.66000 0.23658 0.37293 1.00000
Cl12 Cl 0.84094 0.76328 0.37389 1.00000
Cl13 Cl 0.15930 0.76433 0.62704 1.00000
Cl14 Cl 0.34048 0.23605 0.62617 1.00000
Cl15 Cl 0.84070 0.76433 0.62704 1.00000
Cl16 Cl 0.65952 0.23605 0.62617 1.00000
Cl17 Cl 0.00000 0.67672 0.99158 1.00000
Cl18 Cl 0.50000 0.32251 0.99996 1.00000
Cl19 Cl 0.09070 0.42818 0.37533 1.00000
Cl20 Cl 0.40860 0.57476 0.37554 1.00000
Cl21 Cl 0.90930 0.42818 0.37533 1.00000
Cl22 Cl 0.59140 0.57476 0.37554 1.00000
Cl23 Cl 0.40896 0.57379 0.62393 1.00000
Cl24 Cl 0.09067 0.42560 0.62450 1.00000
Cl25 Cl 0.59104 0.57379 0.62393 1.00000
Cl26 Cl 0.90933 0.42560 0.62450 1.00000
Cl27 Cl 0.17958 0.16523 0.49994 1.00000
Cl28 Cl 0.31974 0.83541 0.50017 1.00000
Cl29 Cl 0.82042 0.16523 0.49994 1.00000
Cl30 Cl 0.68026 0.83541 0.50017 1.00000
Cl31 Cl 0.18939 0.17773 1.00000 1.00000
Cl32 Cl 0.31042 0.82137 0.99994 1.00000
Cl33 Cl 0.81061 0.17773 1.00000 1.00000
Cl34 Cl 0.68958 0.82137 0.99994 1.00000
Cl35 Cl 0.09434 0.43178 0.12461 1.00000
Cl36 Cl 0.40477 0.56668 0.12444 1.00000
Cl37 Cl 0.90566 0.43178 0.12461 1.00000
Cl38 Cl 0.59523 0.56668 0.12444 1.00000
Cl39 Cl 0.40485 0.56656 0.87568 1.00000
Cl40 Cl 0.09512 0.43191 0.87559 1.00000
Cl41 Cl 0.59515 0.56656 0.87568 1.00000
Cl42 Cl 0.90488 0.43191 0.87559 1.00000
Cl43 Cl 0.00000 0.68409 0.50718 1.00000
Cl44 Cl 0.50000 0.31530 0.49923 1.00000
Cl45 Cl 0.09511 0.92132 0.12612 1.00000
Cl46 Cl 0.40377 0.07968 0.12576 1.00000
Cl47 Cl 0.90489 0.92132 0.12612 1.00000
Cl48 Cl 0.59623 0.07968 0.12576 1.00000
Cl49 Cl 0.40377 0.07955 0.87393 1.00000
Cl50 Cl 0.09643 0.92087 0.87461 1.00000
Cl51 Cl 0.59623 0.07955 0.87393 1.00000
Cl52 Cl 0.90357 0.92087 0.87461 1.00000
Cl53 Cl 0.18350 0.17528 0.25027 1.00000
Cl54 Cl 0.31622 0.82565 0.24973 1.00000
Cl55 Cl 0.81650 0.17528 0.25027 1.00000
Cl56 Cl 0.68378 0.82565 0.24973 1.00000
Cl57 Cl 0.31644 0.82468 0.75003 1.00000
Cl58 Cl 0.18359 0.17490 0.74997 1.00000
Cl59 Cl 0.68356 0.82468 0.75003 1.00000
Cl60 Cl 0.81641 0.17490 0.74997 1.00000
