K3(V5S8)4
Alexandria ALEXAlex-ID: agm008105134 · Space group: P-1 (#2)
Basic Information
Formula
K3(V5S8)4
Alex-ID
agm008105134
Elements
3
Sites
55
Space group
P-1 (#2)
Crystal system
triclinic
Volume
941.01
ų
Cell a
10.0330
Å
Cell b
10.7042
Å
Cell c
10.7192
Å
α angle
105.20
°
β angle
117.80
°
γ angle
97.11
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
K3(V5S8)4
K
3.00 · 5.5%
V
20.00 · 36.4%
S
32.00 · 58.2%
Energy & Stability
Energy above hull
0.0327
eV/atom
Formation energy
-1.3950
eV/atom
Corrected total energy
-394.4800
eV
Raw total energy
-373.2493
eV
Electronic Structure
Indirect band gap
0.0000
eV
Direct band gap
0.0034
eV
DOS at Fermi level
31.5285
Total magnetisation
6.4212
μB
Additional Information
Prototype ID
A3B20C32_0_spg2
Decomposition
K3VS4 K(V3S4)3 V2S3
Computed at
2025-01-13 21:23:32
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: agm008105134).
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 agm008105134
data_agm008105134
_cell_length_a 10.03302
_cell_length_b 10.70416
_cell_length_c 10.71915
_cell_angle_alpha 105.19787
_cell_angle_beta 117.80135
_cell_angle_gamma 97.10572
_cell_volume 941.00961
_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 0.49906 0.22565 0.22472 1.00000
K2 K 0.50000 0.50000 0.50000 1.00000
K3 K 0.50094 0.77435 0.77528 1.00000
V1 V 0.79459 0.86198 0.35967 1.00000
V2 V 0.79580 0.11188 0.60763 1.00000
V3 V 0.79302 0.36325 0.85773 1.00000
V4 V 0.79671 0.61389 0.10978 1.00000
V5 V 0.20329 0.38611 0.89022 1.00000
V6 V 0.20698 0.63675 0.14227 1.00000
V7 V 0.20420 0.88812 0.39237 1.00000
V8 V 0.20541 0.13802 0.64033 1.00000
V9 V 0.92248 0.23231 0.08976 1.00000
V10 V 0.92100 0.47449 0.33161 1.00000
V11 V 0.91944 0.73150 0.59156 1.00000
V12 V 0.91892 0.97547 0.83109 1.00000
V13 V 0.08108 0.02453 0.16891 1.00000
V14 V 0.08056 0.26850 0.40844 1.00000
V15 V 0.07900 0.52551 0.66839 1.00000
V16 V 0.07752 0.76769 0.91024 1.00000
V17 V 0.50118 0.13712 0.63800 1.00000
V18 V 0.49956 0.36253 0.86241 1.00000
V19 V 0.50044 0.63747 0.13759 1.00000
V20 V 0.49882 0.86288 0.36200 1.00000
S1 S 0.01792 0.02412 0.36554 1.00000
S2 S 0.01925 0.27460 0.61417 1.00000
S3 S 0.01716 0.52291 0.86540 1.00000
S4 S 0.02010 0.77464 0.11615 1.00000
S5 S 0.97990 0.22536 0.88385 1.00000
S6 S 0.98284 0.47709 0.13460 1.00000
S7 S 0.98075 0.72540 0.38583 1.00000
S8 S 0.98208 0.97588 0.63446 1.00000
S9 S 0.35672 0.03319 0.36031 1.00000
S10 S 0.34884 0.28551 0.60012 1.00000
S11 S 0.35626 0.53353 0.86036 1.00000
S12 S 0.34815 0.78569 0.10023 1.00000
S13 S 0.65185 0.21431 0.89977 1.00000
S14 S 0.64374 0.46647 0.13964 1.00000
S15 S 0.65116 0.71449 0.39988 1.00000
S16 S 0.64328 0.96681 0.63969 1.00000
S17 S 0.18181 0.25755 0.25169 1.00000
S18 S 0.17761 0.50575 0.50539 1.00000
S19 S 0.17775 0.75846 0.75377 1.00000
S20 S 0.17496 0.00284 0.00116 1.00000
S21 S 0.82504 0.99716 0.99884 1.00000
S22 S 0.82225 0.24154 0.24623 1.00000
S23 S 0.82239 0.49425 0.49461 1.00000
S24 S 0.81819 0.74245 0.74831 1.00000
S25 S 0.33224 0.47017 0.15354 1.00000
S26 S 0.33122 0.72016 0.40310 1.00000
S27 S 0.33015 0.97280 0.65453 1.00000
S28 S 0.32902 0.21753 0.89847 1.00000
S29 S 0.67098 0.78247 0.10153 1.00000
S30 S 0.66985 0.02720 0.34547 1.00000
S31 S 0.66878 0.27984 0.59690 1.00000
S32 S 0.66776 0.52983 0.84646 1.00000
