K4AsH5S3O16
Alexandria ALEXAlex-ID: agm006309151 · Space group: P-1 (#2)
Basic Information
Formula
K4AsH5S3O16
Alex-ID
agm006309151
Elements
5
Sites
58
Space group
P-1 (#2)
Crystal system
triclinic
Volume
841.43
ų
Cell a
7.7465
Å
Cell b
7.7612
Å
Cell c
14.8424
Å
α angle
87.28
°
β angle
85.45
°
γ angle
71.11
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
K4AsH5S3O16
K
8.00 · 13.8%
As
2.00 · 3.4%
H
10.00 · 17.2%
S
6.00 · 10.3%
O
32.00 · 55.2%
Energy & Stability
Energy above hull
0.0004
eV/atom
Formation energy
-1.9938
eV/atom
Corrected total energy
-349.5793
eV
Raw total energy
-323.1253
eV
Electronic Structure
Indirect band gap
3.9244
eV
Direct band gap
3.9327
eV
DOS at Fermi level
0.0000
Total magnetisation
0.1823
μB
Additional Information
Prototype ID
AB3C4D5E16_3_spg2
Decomposition
K4AsH5S3O16
Computed at
2025-01-01 17:00:19
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: agm006309151).
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 agm006309151
data_agm006309151
_cell_length_a 7.74653
_cell_length_b 7.76122
_cell_length_c 14.84237
_cell_angle_alpha 87.27766
_cell_angle_beta 85.45412
_cell_angle_gamma 71.11318
_cell_volume 841.43441
_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 0.75058 0.21805 0.02282 1.00000
K2 K 0.81759 0.64753 0.16750 1.00000
K3 K 0.18781 0.33226 0.33649 1.00000
K4 K 0.26835 0.77536 0.49448 1.00000
K5 K 0.73165 0.22464 0.50552 1.00000
K6 K 0.81219 0.66774 0.66351 1.00000
K7 K 0.18241 0.35247 0.83250 1.00000
K8 K 0.24942 0.78195 0.97718 1.00000
As1 As 0.28231 0.80726 0.23251 1.00000
As2 As 0.71769 0.19274 0.76749 1.00000
H1 H 0.42700 0.03549 0.11934 1.00000
H2 H 0.98501 0.91834 0.18375 1.00000
H3 H 0.47799 0.51186 0.25904 1.00000
H4 H 0.05848 0.03784 0.31696 1.00000
H5 H 0.59344 0.96513 0.36987 1.00000
H6 H 0.40656 0.03487 0.63013 1.00000
H7 H 0.94152 0.96216 0.68304 1.00000
H8 H 0.52201 0.48814 0.74096 1.00000
H9 H 0.01499 0.08166 0.81625 1.00000
H10 H 0.57300 0.96451 0.88066 1.00000
S1 S 0.22448 0.27806 0.06383 1.00000
S2 S 0.72754 0.19506 0.26654 1.00000
S3 S 0.77896 0.71983 0.43295 1.00000
S4 S 0.22104 0.28017 0.56705 1.00000
S5 S 0.27246 0.80494 0.73346 1.00000
S6 S 0.77552 0.72194 0.93617 1.00000
O1 O 0.14453 0.16726 0.01275 1.00000
O2 O 0.25643 0.42884 0.00938 1.00000
O3 O 0.42622 0.15386 0.08464 1.00000
O4 O 0.12330 0.33316 0.15137 1.00000
O5 O 0.10244 0.81097 0.16749 1.00000
O6 O 0.45135 0.84672 0.16674 1.00000
O7 O 0.79478 0.05233 0.19644 1.00000
O8 O 0.65801 0.37690 0.22016 1.00000
O9 O 0.35477 0.59551 0.28744 1.00000
O10 O 0.19272 0.95325 0.32253 1.00000
O11 O 0.57701 0.16331 0.32682 1.00000
O12 O 0.88144 0.19054 0.32283 1.00000
O13 O 0.89163 0.64905 0.35034 1.00000
O14 O 0.58404 0.84918 0.40203 1.00000
O15 O 0.14465 0.16739 0.51548 1.00000
O16 O 0.27238 0.41853 0.51049 1.00000
O17 O 0.72762 0.58147 0.48951 1.00000
O18 O 0.85535 0.83261 0.48452 1.00000
O19 O 0.41596 0.15082 0.59797 1.00000
O20 O 0.10837 0.35095 0.64966 1.00000
O21 O 0.11856 0.80946 0.67717 1.00000
O22 O 0.42299 0.83669 0.67318 1.00000
O23 O 0.80728 0.04675 0.67747 1.00000
O24 O 0.64523 0.40449 0.71256 1.00000
O25 O 0.34199 0.62310 0.77984 1.00000
O26 O 0.20522 0.94767 0.80356 1.00000
O27 O 0.54865 0.15328 0.83326 1.00000
O28 O 0.89756 0.18903 0.83251 1.00000
O29 O 0.87670 0.66684 0.84863 1.00000
O30 O 0.57378 0.84614 0.91536 1.00000
O31 O 0.74357 0.57116 0.99062 1.00000
O32 O 0.85547 0.83274 0.98725 1.00000
