Cs3Y5(PS4)6
Alexandria ALEXAlex-ID: agm017161841 · Space group: Cc (#9)
Basic Information
Formula
Cs3Y5(PS4)6
Alex-ID
agm017161841
Elements
4
Sites
76
Space group
Cc (#9)
Crystal system
monoclinic
Volume
2,209.77
ų
Cell a
10.4882
Å
Cell b
10.4882
Å
Cell c
21.1193
Å
α angle
79.58
°
β angle
100.42
°
γ angle
102.03
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Cs3Y5(PS4)6
Cs
6.00 · 7.9%
Y
10.00 · 13.2%
P
12.00 · 15.8%
S
48.00 · 63.2%
Energy & Stability
Energy above hull
0.0000
eV/atom
Formation energy
-1.5063
eV/atom
Corrected total energy
-447.2758
eV
Raw total energy
-415.4297
eV
Electronic Structure
Indirect band gap
2.2957
eV
Direct band gap
2.3144
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB
Additional Information
Prototype ID
A3B5C6D24_4_spg9
Decomposition
Cs3Y5(PS4)6
Computed at
2025-01-30 02:40:48
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: agm017161841).
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 agm017161841
data_agm017161841
_cell_length_a 10.48819
_cell_length_b 10.48819
_cell_length_c 21.11933
_cell_angle_alpha 79.57672
_cell_angle_beta 100.42328
_cell_angle_gamma 102.02824
_cell_volume 2209.76516
_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
Cs1 Cs 0.43667 0.80272 0.21116 1.00000
Cs2 Cs 0.81040 0.44190 0.28618 1.00000
Cs3 Cs 0.55810 0.18960 0.78618 1.00000
Cs4 Cs 0.19728 0.56333 0.71116 1.00000
Cs5 Cs 0.49134 0.00641 0.46959 1.00000
Cs6 Cs 0.99359 0.50866 0.96959 1.00000
Y1 Y 0.05369 0.05600 0.24977 1.00000
Y2 Y 0.94400 0.94631 0.74977 1.00000
Y3 Y 0.49403 0.29032 0.07091 1.00000
Y4 Y 0.29046 0.49249 0.42893 1.00000
Y5 Y 0.50751 0.70954 0.92893 1.00000
Y6 Y 0.70968 0.50597 0.57091 1.00000
Y7 Y 0.82712 0.93152 0.06611 1.00000
Y8 Y 0.93009 0.82893 0.43481 1.00000
Y9 Y 0.17107 0.06991 0.93481 1.00000
Y10 Y 0.06848 0.17288 0.56611 1.00000
P1 P 0.61204 0.65042 0.40759 1.00000
P2 P 0.65298 0.61204 0.09219 1.00000
P3 P 0.38796 0.34702 0.59219 1.00000
P4 P 0.34958 0.38796 0.90759 1.00000
P5 P 0.75528 0.14686 0.16024 1.00000
P6 P 0.14799 0.75674 0.34045 1.00000
P7 P 0.24326 0.85201 0.84045 1.00000
P8 P 0.85314 0.24472 0.66024 1.00000
P9 P 0.17085 0.08762 0.10232 1.00000
P10 P 0.08459 0.17254 0.39843 1.00000
P11 P 0.82746 0.91541 0.89843 1.00000
P12 P 0.91238 0.82915 0.60232 1.00000
S1 S 0.78762 0.95718 0.19238 1.00000
S2 S 0.95865 0.79049 0.30883 1.00000
S3 S 0.20951 0.04135 0.80883 1.00000
S4 S 0.04282 0.21238 0.69238 1.00000
S5 S 0.56412 0.77492 0.05801 1.00000
S6 S 0.77668 0.56465 0.44148 1.00000
S7 S 0.43535 0.22332 0.94148 1.00000
S8 S 0.22508 0.43588 0.55801 1.00000
S9 S 0.48398 0.53245 0.34962 1.00000
S10 S 0.53560 0.48306 0.15032 1.00000
S11 S 0.51694 0.46440 0.65032 1.00000
S12 S 0.46755 0.51602 0.84962 1.00000
S13 S 0.52666 0.66449 0.48697 1.00000
S14 S 0.66710 0.52661 0.01285 1.00000
S15 S 0.47339 0.33290 0.51285 1.00000
S16 S 0.33551 0.47334 0.98697 1.00000
S17 S 0.59784 0.17574 0.19578 1.00000
S18 S 0.17575 0.59925 0.30484 1.00000
S19 S 0.40075 0.82425 0.80484 1.00000
S20 S 0.82426 0.40216 0.69578 1.00000
S21 S 0.70097 0.16177 0.05997 1.00000
S22 S 0.16560 0.70475 0.44073 1.00000
S23 S 0.29525 0.83440 0.94073 1.00000
S24 S 0.83823 0.29903 0.55997 1.00000
S25 S 0.25297 0.21514 0.16550 1.00000
S26 S 0.21462 0.25457 0.33623 1.00000
S27 S 0.74543 0.78538 0.83623 1.00000
S28 S 0.78486 0.74703 0.66550 1.00000
S29 S 0.67713 0.83515 0.36348 1.00000
S30 S 0.83597 0.67953 0.13649 1.00000
S31 S 0.32047 0.16403 0.63649 1.00000
S32 S 0.16485 0.32287 0.86348 1.00000
S33 S 0.26821 0.93202 0.31504 1.00000
S34 S 0.93064 0.26728 0.18333 1.00000
S35 S 0.73272 0.06936 0.68333 1.00000
S36 S 0.06798 0.73179 0.81504 1.00000
S37 S 0.31693 0.03942 0.06331 1.00000
S38 S 0.03685 0.31896 0.43714 1.00000
S39 S 0.68104 0.96315 0.93714 1.00000
S40 S 0.96058 0.68307 0.56331 1.00000
S41 S 0.91498 0.07361 0.35113 1.00000
S42 S 0.07132 0.91746 0.14900 1.00000
S43 S 0.08254 0.92868 0.64900 1.00000
S44 S 0.92639 0.08502 0.85113 1.00000
S45 S 0.15373 0.03917 0.47515 1.00000
S46 S 0.03779 0.15671 0.02536 1.00000
S47 S 0.84329 0.96221 0.52536 1.00000
S48 S 0.96083 0.84627 0.97515 1.00000
