Cs3Nd5(PS4)6
Alexandria ALEXAlex-ID: agm017190526 · Space group: Cc (#9)
Basic Information
Formula
Cs3Nd5(PS4)6
Alex-ID
agm017190526
Elements
4
Sites
76
Space group
Cc (#9)
Crystal system
monoclinic
Volume
2,311.61
ų
Cell a
10.6197
Å
Cell b
10.6197
Å
Cell c
21.5393
Å
α angle
79.72
°
β angle
79.72
°
γ angle
77.88
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Cs3Nd5(PS4)6
Cs
6.00 · 7.9%
Nd
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
-1.5237
eV/atom
Corrected total energy
-431.6998
eV
Raw total energy
-399.8537
eV
Electronic Structure
Indirect band gap
2.2810
eV
Direct band gap
2.2810
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB
Additional Information
Prototype ID
A3B5C6D24_4_spg9
Decomposition
Cs3Nd5(PS4)6
Computed at
2024-11-01 05:26:51.739258
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: agm017190526).
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 agm017190526
data_agm017190526
_cell_length_a 10.61969
_cell_length_b 10.61969
_cell_length_c 21.53929
_cell_angle_alpha 79.71654
_cell_angle_beta 79.71654
_cell_angle_gamma 77.88015
_cell_volume 2311.60882
_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 0.55324 0.80378 0.21283 1.00000
Cs2 Cs 0.18732 0.44979 0.28506 1.00000
Cs3 Cs 0.44979 0.18732 0.78506 1.00000
Cs4 Cs 0.80378 0.55324 0.71283 1.00000
Cs5 Cs 0.50992 0.00361 0.46978 1.00000
Cs6 Cs 0.00361 0.50992 0.96978 1.00000
Nd1 Nd 0.93713 0.06494 0.24965 1.00000
Nd2 Nd 0.06494 0.93713 0.74965 1.00000
Nd3 Nd 0.51221 0.29020 0.07432 1.00000
Nd4 Nd 0.70869 0.48757 0.42614 1.00000
Nd5 Nd 0.48757 0.70869 0.92614 1.00000
Nd6 Nd 0.29020 0.51221 0.57432 1.00000
Nd7 Nd 0.17369 0.93648 0.06688 1.00000
Nd8 Nd 0.06394 0.82762 0.43384 1.00000
Nd9 Nd 0.82762 0.06394 0.93384 1.00000
Nd10 Nd 0.93648 0.17369 0.56688 1.00000
P1 P 0.38460 0.64734 0.40591 1.00000
P2 P 0.35103 0.61494 0.09411 1.00000
P3 P 0.61494 0.35103 0.59411 1.00000
P4 P 0.64734 0.38460 0.90591 1.00000
P5 P 0.23816 0.15519 0.16192 1.00000
P6 P 0.84386 0.76258 0.33836 1.00000
P7 P 0.76258 0.84386 0.83836 1.00000
P8 P 0.15519 0.23816 0.66192 1.00000
P9 P 0.82373 0.08260 0.10077 1.00000
P10 P 0.91852 0.17737 0.39953 1.00000
P11 P 0.17737 0.91852 0.89953 1.00000
P12 P 0.08260 0.82373 0.60077 1.00000
S1 S 0.20709 0.96761 0.19485 1.00000
S2 S 0.03100 0.79519 0.30605 1.00000
S3 S 0.79519 0.03100 0.80605 1.00000
S4 S 0.96761 0.20709 0.69485 1.00000
S5 S 0.43731 0.77536 0.05661 1.00000
S6 S 0.22293 0.56349 0.44323 1.00000
S7 S 0.56349 0.22293 0.94323 1.00000
S8 S 0.77536 0.43731 0.55661 1.00000
S9 S 0.50587 0.52743 0.34864 1.00000
S10 S 0.47061 0.49319 0.15158 1.00000
S11 S 0.49319 0.47061 0.65158 1.00000
S12 S 0.52743 0.50587 0.84864 1.00000
S13 S 0.47465 0.66625 0.48103 1.00000
S14 S 0.33178 0.52470 0.01922 1.00000
S15 S 0.52470 0.33178 0.51922 1.00000
S16 S 0.66625 0.47465 0.98103 1.00000
S17 S 0.38985 0.18570 0.19905 1.00000
S18 S 0.81530 0.60978 0.30175 1.00000
S19 S 0.60978 0.81530 0.80175 1.00000
S20 S 0.18570 0.38985 0.69905 1.00000
S21 S 0.29516 0.16632 0.06380 1.00000
S22 S 0.82963 0.70932 0.43670 1.00000
S23 S 0.70932 0.82963 0.93670 1.00000
S24 S 0.16632 0.29516 0.56380 1.00000
S25 S 0.73724 0.21537 0.15977 1.00000
S26 S 0.78456 0.26273 0.34079 1.00000
S27 S 0.26273 0.78456 0.84079 1.00000
S28 S 0.21537 0.73724 0.65977 1.00000
S29 S 0.31980 0.82817 0.36069 1.00000
S30 S 0.17193 0.68209 0.13969 1.00000
S31 S 0.68209 0.17193 0.63969 1.00000
S32 S 0.82817 0.31980 0.86069 1.00000
S33 S 0.72181 0.93504 0.31581 1.00000
S34 S 0.06532 0.27690 0.18204 1.00000
S35 S 0.27690 0.06532 0.68204 1.00000
S36 S 0.93504 0.72181 0.81581 1.00000
S37 S 0.68156 0.02737 0.06434 1.00000
S38 S 0.97268 0.32010 0.43589 1.00000
S39 S 0.32010 0.97268 0.93589 1.00000
S40 S 0.02737 0.68156 0.56434 1.00000
S41 S 0.08209 0.07792 0.35117 1.00000
S42 S 0.92392 0.91925 0.14902 1.00000
S43 S 0.91925 0.92392 0.64902 1.00000
S44 S 0.07792 0.08209 0.85117 1.00000
S45 S 0.84451 0.04835 0.47379 1.00000
S46 S 0.95283 0.15652 0.02644 1.00000
S47 S 0.15652 0.95283 0.52644 1.00000
S48 S 0.04835 0.84451 0.97379 1.00000
