K3V6SeCl17
Alexandria ALEXAlex-ID: agm008954476 · Space group: C2/c (#15)
Basic Information
Formula
K3V6SeCl17
Alex-ID
agm008954476
Elements
4
Sites
54
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
1,387.59
ų
Cell a
12.3727
Å
Cell b
12.3727
Å
Cell c
9.1106
Å
α angle
90.61
°
β angle
89.39
°
γ angle
84.29
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
K3V6SeCl17
K
6.00 · 11.1%
V
12.00 · 22.2%
Se
2.00 · 3.7%
Cl
34.00 · 63.0%
Energy & Stability
Energy above hull
0.0229
eV/atom
Formation energy
-1.7333
eV/atom
Corrected total energy
-259.2449
eV
Raw total energy
-259.2449
eV
Electronic Structure
Indirect band gap
0.0000
eV
Direct band gap
0.0011
eV
DOS at Fermi level
41.3422
Total magnetisation
28.0000
μB
Additional Information
Prototype ID
AB3C6D17_0_spg15
Decomposition
K3V2Cl9 VSe2 K(VCl3)2 VCl3
Computed at
2025-01-07 07:57:32
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: agm008954476).
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 agm008954476
data_agm008954476
_cell_length_a 12.37271
_cell_length_b 12.37271
_cell_length_c 9.11057
_cell_angle_alpha 90.60835
_cell_angle_beta 89.39165
_cell_angle_gamma 84.29203
_cell_volume 1387.59483
_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 0.82204 0.28251 0.83866 1.00000
K2 K 0.43906 0.43906 0.75000 1.00000
K3 K 0.71749 0.17796 0.33866 1.00000
K4 K 0.28251 0.82204 0.66134 1.00000
K5 K 0.56094 0.56094 0.25000 1.00000
K6 K 0.17796 0.71749 0.16134 1.00000
V1 V 0.69196 0.97667 0.70245 1.00000
V2 V 0.58914 0.73245 0.85270 1.00000
V3 V 0.16382 0.17007 0.98827 1.00000
V4 V 0.41086 0.26755 0.14730 1.00000
V5 V 0.17007 0.16382 0.51173 1.00000
V6 V 0.82993 0.83618 0.48827 1.00000
V7 V 0.26755 0.41086 0.35270 1.00000
V8 V 0.73245 0.58914 0.64730 1.00000
V9 V 0.02333 0.30804 0.20245 1.00000
V10 V 0.97667 0.69196 0.79755 1.00000
V11 V 0.83618 0.82993 0.01173 1.00000
V12 V 0.30804 0.02333 0.29755 1.00000
Se1 Se 0.22335 0.22335 0.25000 1.00000
Se2 Se 0.77665 0.77665 0.75000 1.00000
Cl1 Cl 0.34122 0.21723 0.91187 1.00000
Cl2 Cl 0.57889 0.30511 0.05084 1.00000
Cl3 Cl 0.11105 0.11105 0.75000 1.00000
Cl4 Cl 0.98860 0.24372 0.44942 1.00000
Cl5 Cl 0.52439 0.91727 0.79760 1.00000
Cl6 Cl 0.30511 0.57889 0.44916 1.00000
Cl7 Cl 0.54551 0.66694 0.61064 1.00000
Cl8 Cl 0.84253 0.37226 0.17528 1.00000
Cl9 Cl 0.64959 0.92140 0.45794 1.00000
Cl10 Cl 0.45449 0.33306 0.38936 1.00000
Cl11 Cl 0.62774 0.15747 0.67528 1.00000
Cl12 Cl 0.13554 0.99155 0.40702 1.00000
Cl13 Cl 0.07860 0.35041 0.95794 1.00000
Cl14 Cl 0.00845 0.86446 0.90702 1.00000
Cl15 Cl 0.88895 0.88895 0.25000 1.00000
Cl16 Cl 0.33306 0.45449 0.11064 1.00000
Cl17 Cl 0.91727 0.52439 0.70240 1.00000
Cl18 Cl 0.42111 0.69489 0.94916 1.00000
Cl19 Cl 0.75628 0.01140 0.94942 1.00000
Cl20 Cl 0.92140 0.64959 0.04206 1.00000
Cl21 Cl 0.99155 0.13554 0.09298 1.00000
Cl22 Cl 0.86446 0.00845 0.59298 1.00000
Cl23 Cl 0.35041 0.07860 0.54206 1.00000
Cl24 Cl 0.66694 0.54551 0.88936 1.00000
Cl25 Cl 0.78277 0.65878 0.41187 1.00000
Cl26 Cl 0.47561 0.08273 0.20240 1.00000
Cl27 Cl 0.69489 0.42111 0.55084 1.00000
Cl28 Cl 0.65878 0.78277 0.08813 1.00000
Cl29 Cl 0.01140 0.75628 0.55058 1.00000
Cl30 Cl 0.21723 0.34122 0.58813 1.00000
Cl31 Cl 0.15747 0.62774 0.82472 1.00000
Cl32 Cl 0.24372 0.98860 0.05058 1.00000
Cl33 Cl 0.08273 0.47561 0.29760 1.00000
Cl34 Cl 0.37226 0.84253 0.32472 1.00000
