K3Y5(PS4)6
Alexandria ALEXAlex-ID: agm017293004 · Space group: Cc (#9)
Basic Information
Formula
K3Y5(PS4)6
Alex-ID
agm017293004
Elements
4
Sites
76
Space group
Cc (#9)
Crystal system
monoclinic
Volume
2,170.72
ų
Cell a
10.3915
Å
Cell b
10.3915
Å
Cell c
20.9168
Å
α angle
80.49
°
β angle
99.51
°
γ angle
100.21
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
K3Y5(PS4)6
K
6.00 · 7.9%
Y
10.00 · 13.2%
P
12.00 · 15.8%
S
48.00 · 63.2%
Energy & Stability
Energy above hull
0.0087
eV/atom
Formation energy
-1.4815
eV/atom
Corrected total energy
-446.8725
eV
Raw total energy
-415.0264
eV
Electronic Structure
Indirect band gap
2.3444
eV
Direct band gap
2.3674
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB
Additional Information
Prototype ID
A3B5C6D24_4_spg9
Decomposition
YPS4 K3Y3(PS4)4
Computed at
2025-02-06 12:12:07
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: agm017293004).
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 agm017293004
data_agm017293004
_cell_length_a 10.39145
_cell_length_b 10.39145
_cell_length_c 20.91679
_cell_angle_alpha 80.48995
_cell_angle_beta 99.51005
_cell_angle_gamma 100.21088
_cell_volume 2170.71611
_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 0.46400 0.82467 0.21963 1.00000
K2 K 0.83169 0.46825 0.27479 1.00000
K3 K 0.53175 0.16831 0.77479 1.00000
K4 K 0.17533 0.53600 0.71963 1.00000
K5 K 0.45076 0.97595 0.44885 1.00000
K6 K 0.02405 0.54924 0.94885 1.00000
Y1 Y 0.04943 0.05185 0.25033 1.00000
Y2 Y 0.94815 0.95057 0.75033 1.00000
Y3 Y 0.49046 0.28779 0.07066 1.00000
Y4 Y 0.29181 0.49132 0.43181 1.00000
Y5 Y 0.50868 0.70819 0.93181 1.00000
Y6 Y 0.71221 0.50954 0.57066 1.00000
Y7 Y 0.82707 0.92773 0.06692 1.00000
Y8 Y 0.92847 0.83011 0.43623 1.00000
Y9 Y 0.16989 0.07153 0.93623 1.00000
Y10 Y 0.07227 0.17293 0.56692 1.00000
P1 P 0.60892 0.66196 0.40949 1.00000
P2 P 0.66181 0.60729 0.09155 1.00000
P3 P 0.39271 0.33819 0.59155 1.00000
P4 P 0.33804 0.39108 0.90949 1.00000
P5 P 0.74126 0.13912 0.16438 1.00000
P6 P 0.14211 0.74182 0.33774 1.00000
P7 P 0.25818 0.85789 0.83774 1.00000
P8 P 0.86088 0.25874 0.66438 1.00000
P9 P 0.16586 0.08593 0.10296 1.00000
P10 P 0.08692 0.16791 0.39899 1.00000
P11 P 0.83209 0.91308 0.89899 1.00000
P12 P 0.91407 0.83414 0.60296 1.00000
S1 S 0.78305 0.95035 0.19497 1.00000
S2 S 0.95420 0.78637 0.30821 1.00000
S3 S 0.21363 0.04580 0.80821 1.00000
S4 S 0.04965 0.21695 0.69497 1.00000
S5 S 0.56384 0.76917 0.06313 1.00000
S6 S 0.77251 0.56773 0.43852 1.00000
S7 S 0.43227 0.22749 0.93852 1.00000
S8 S 0.23083 0.43616 0.56313 1.00000
S9 S 0.47573 0.56267 0.34602 1.00000
S10 S 0.56200 0.47347 0.15508 1.00000
S11 S 0.52653 0.43800 0.65508 1.00000
S12 S 0.43733 0.52427 0.84602 1.00000
S13 S 0.52482 0.66876 0.49236 1.00000
S14 S 0.66824 0.52340 0.00872 1.00000
S15 S 0.47660 0.33176 0.50872 1.00000
S16 S 0.33124 0.47518 0.99236 1.00000
S17 S 0.57407 0.15867 0.19790 1.00000
S18 S 0.15910 0.57397 0.30488 1.00000
S19 S 0.42603 0.84090 0.80488 1.00000
S20 S 0.84133 0.42593 0.69790 1.00000
S21 S 0.69669 0.15655 0.06278 1.00000
S22 S 0.16472 0.70313 0.43959 1.00000
S23 S 0.29687 0.83528 0.93959 1.00000
S24 S 0.84345 0.30331 0.56278 1.00000
S25 S 0.24010 0.21217 0.16820 1.00000
S26 S 0.21503 0.23905 0.33421 1.00000
S27 S 0.76095 0.78497 0.83421 1.00000
S28 S 0.78783 0.75990 0.66820 1.00000
S29 S 0.67287 0.84930 0.36938 1.00000
S30 S 0.84699 0.67399 0.13207 1.00000
S31 S 0.32601 0.15301 0.63207 1.00000
S32 S 0.15070 0.32713 0.86938 1.00000
S33 S 0.26639 0.91037 0.30905 1.00000
S34 S 0.91059 0.26256 0.18984 1.00000
S35 S 0.73744 0.08941 0.68984 1.00000
S36 S 0.08963 0.73361 0.80905 1.00000
S37 S 0.31713 0.03912 0.06348 1.00000
S38 S 0.04293 0.31934 0.43900 1.00000
S39 S 0.68066 0.95707 0.93900 1.00000
S40 S 0.96088 0.68287 0.56348 1.00000
S41 S 0.91356 0.07439 0.35415 1.00000
S42 S 0.07096 0.91332 0.14813 1.00000
S43 S 0.08668 0.92904 0.64813 1.00000
S44 S 0.92561 0.08644 0.85415 1.00000
S45 S 0.15722 0.03250 0.47515 1.00000
S46 S 0.03142 0.15687 0.02693 1.00000
S47 S 0.84313 0.96858 0.52693 1.00000
S48 S 0.96750 0.84278 0.97515 1.00000
