La4Ce3YS8
Alexandria ALEXAlex-ID: agm077654892 · Space group: P1 (#1)
Basic Information
Formula
La4Ce3YS8
Alex-ID
agm077654892
Elements
4
Sites
48
Space group
P1 (#1)
Crystal system
triclinic
Volume
1,152.74
ų
Cell a
7.0666
Å
Cell b
8.1628
Å
Cell c
21.1996
Å
α angle
84.50
°
β angle
80.39
°
γ angle
73.19
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
La4Ce3YS8
La
12.00 · 25.0%
Ce
9.00 · 18.8%
Y
3.00 · 6.3%
S
24.00 · 50.0%
Energy & Stability
Energy above hull
0.0137
eV/atom
Formation energy
-2.4245
eV/atom
Corrected total energy
-347.3573
eV
Raw total energy
-331.4343
eV
Electronic Structure
Indirect band gap
0.0000
eV
Direct band gap
0.0025
eV
DOS at Fermi level
60.1960
Total magnetisation
7.3646
μB
Additional Information
Prototype ID
AB3C4D8_931_spg1
Decomposition
Ce3YS4 La3CeS4 La4YS5
Computed at
2025-04-14 18:15:23.657360
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: agm077654892).
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 agm077654892
data_agm077654892
_cell_length_a 7.06661
_cell_length_b 8.16280
_cell_length_c 21.19963
_cell_angle_alpha 84.50308
_cell_angle_beta 80.38899
_cell_angle_gamma 73.19459
_cell_volume 1152.74491
_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
La1 La 0.43293 0.99051 0.54331 1.00000
La2 La 0.02057 0.36414 0.45794 1.00000
La3 La 0.43716 0.48964 0.54090 1.00000
La4 La 0.76560 0.49078 0.20815 1.00000
La5 La 0.35478 0.86405 0.12452 1.00000
La6 La 0.77294 0.98920 0.20917 1.00000
La7 La 0.10597 0.49035 0.87578 1.00000
La8 La 0.69091 0.36454 0.79083 1.00000
La9 La 0.09974 0.98916 0.87478 1.00000
La10 La 0.94346 0.23831 0.04172 1.00000
La11 La 0.27041 0.23974 0.70929 1.00000
La12 La 0.60945 0.73870 0.37508 1.00000
Ce1 Ce 0.51880 0.11375 0.95959 1.00000
Ce2 Ce 0.93632 0.74010 0.04068 1.00000
Ce3 Ce 0.51933 0.61606 0.95743 1.00000
Ce4 Ce 0.84979 0.11445 0.62476 1.00000
Ce5 Ce 0.27420 0.73878 0.70667 1.00000
Ce6 Ce 0.85267 0.61596 0.62594 1.00000
Ce7 Ce 0.18343 0.61458 0.29127 1.00000
Ce8 Ce 0.60230 0.23984 0.37416 1.00000
Ce9 Ce 0.18752 0.11534 0.29256 1.00000
Y1 Y 0.02510 0.86416 0.45847 1.00000
Y2 Y 0.35912 0.36405 0.12508 1.00000
Y3 Y 0.68887 0.86313 0.79215 1.00000
S1 S 0.30840 0.04842 0.41654 1.00000
S2 S 0.13565 0.80408 0.58219 1.00000
S3 S 0.89759 0.42241 0.33242 1.00000
S4 S 0.13610 0.30518 0.58496 1.00000
S5 S 0.30686 0.55842 0.41495 1.00000
S6 S 0.56514 0.42845 0.66568 1.00000
S7 S 0.64101 0.54908 0.08145 1.00000
S8 S 0.46944 0.30419 0.24885 1.00000
S9 S 0.80216 0.80441 0.91552 1.00000
S10 S 0.47077 0.80479 0.25139 1.00000
S11 S 0.64244 0.05768 0.08316 1.00000
S12 S 0.90352 0.92857 0.33680 1.00000
S13 S 0.97602 0.56402 0.74967 1.00000
S14 S 0.23160 0.92240 0.99908 1.00000
S15 S 0.56805 0.92283 0.67032 1.00000
S16 S 0.80519 0.30424 0.91799 1.00000
S17 S 0.97370 0.04233 0.74830 1.00000
S18 S 0.23720 0.42848 0.00337 1.00000
S19 S 0.40379 0.68251 0.83109 1.00000
S20 S 0.07386 0.18278 0.16762 1.00000
S21 S 0.73546 0.16738 0.49822 1.00000
S22 S 0.40599 0.16719 0.83450 1.00000
S23 S 0.06932 0.66767 0.16467 1.00000
S24 S 0.73940 0.68314 0.50102 1.00000
