La9Ce3Si8(S8I)4
Alexandria ALEXAlex-ID: agm005271502 · Space group: P1 (#1)
Basic Information
Formula
La9Ce3Si8(S8I)4
Alex-ID
agm005271502
Elements
5
Sites
56
Space group
P1 (#1)
Crystal system
triclinic
Volume
1,402.36
ų
Cell a
9.0192
Å
Cell b
13.3841
Å
Cell c
13.5656
Å
α angle
64.64
°
β angle
80.42
°
γ angle
71.50
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
La9Ce3Si8(S8I)4
La
9.00 · 16.1%
Ce
3.00 · 5.4%
Si
8.00 · 14.3%
S
32.00 · 57.1%
I
4.00 · 7.1%
Energy & Stability
Energy above hull
0.0004
eV/atom
Formation energy
-1.8894
eV/atom
Corrected total energy
-349.6186
eV
Raw total energy
-328.3879
eV
Electronic Structure
Indirect band gap
0.0446
eV
Direct band gap
0.0453
eV
DOS at Fermi level
23.8845
Total magnetisation
3.0002
μB
Additional Information
Prototype ID
A3B4C8D9E32_0_spg1
Decomposition
La3Si2S8I LaCe2Si2S8I
Computed at
2023-04-20 09:15:35.097131
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: agm005271502).
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 agm005271502
data_agm005271502
_cell_length_a 9.01920
_cell_length_b 13.38409
_cell_length_c 13.56565
_cell_angle_alpha 64.63863
_cell_angle_beta 80.42085
_cell_angle_gamma 71.49646
_cell_volume 1402.35567
_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 0.60492 0.99852 0.31953 1.00000
La2 La 0.73243 0.87106 0.94741 1.00000
La3 La 0.23258 0.37135 0.44737 1.00000
La4 La 0.89479 0.50059 0.18106 1.00000
La5 La 0.39546 0.00039 0.68101 1.00000
La6 La 0.67037 0.32956 0.91986 1.00000
La7 La 0.17166 0.82922 0.42128 1.00000
La8 La 0.32883 0.67079 0.07913 1.00000
La9 La 0.82917 0.17063 0.57922 1.00000
Ce1 Ce 0.26935 0.12959 0.05258 1.00000
Ce2 Ce 0.77124 0.62872 0.55391 1.00000
Ce3 Ce 0.10352 0.49698 0.82054 1.00000
Si1 Si 0.70691 0.61455 0.91670 1.00000
Si2 Si 0.20651 0.11474 0.41648 1.00000
Si3 Si 0.00643 0.67230 0.29626 1.00000
Si4 Si 0.50533 0.17275 0.79594 1.00000
Si5 Si 0.29306 0.38537 0.08197 1.00000
Si6 Si 0.79458 0.88448 0.58342 1.00000
Si7 Si 0.99343 0.32803 0.70434 1.00000
Si8 Si 0.49264 0.82820 0.20436 1.00000
S1 S 0.75643 0.54624 0.79555 1.00000
S2 S 0.25410 0.04701 0.29502 1.00000
S3 S 0.39371 0.30370 0.85438 1.00000
S4 S 0.89605 0.80260 0.35563 1.00000
S5 S 0.24511 0.45347 0.20328 1.00000
S6 S 0.74564 0.95346 0.70414 1.00000
S7 S 0.60339 0.69688 0.14597 1.00000
S8 S 0.10390 0.19680 0.64594 1.00000
S9 S 0.91475 0.64786 0.93622 1.00000
S10 S 0.41386 0.14853 0.43642 1.00000
S11 S 0.90463 0.53246 0.38374 1.00000
S12 S 0.40395 0.03267 0.88321 1.00000
S13 S 0.08642 0.35014 0.06285 1.00000
S14 S 0.58806 0.84922 0.56426 1.00000
S15 S 0.09506 0.46839 0.61858 1.00000
S16 S 0.59375 0.96866 0.11711 1.00000
S17 S 0.65450 0.48321 0.06396 1.00000
S18 S 0.15579 0.98293 0.56408 1.00000
S19 S 0.24566 0.61653 0.33521 1.00000
S20 S 0.74423 0.11730 0.83571 1.00000
S21 S 0.34244 0.51720 0.93406 1.00000
S22 S 0.84483 0.01656 0.43591 1.00000
S23 S 0.75497 0.38575 0.66308 1.00000
S24 S 0.25413 0.88577 0.16336 1.00000
S25 S 0.52266 0.76900 0.88021 1.00000
S26 S 0.02245 0.26922 0.38032 1.00000
S27 S 0.98390 0.72393 0.12706 1.00000
S28 S 0.48433 0.22397 0.62662 1.00000
S29 S 0.47699 0.23080 0.11874 1.00000
S30 S 0.97865 0.72997 0.62049 1.00000
S31 S 0.01562 0.27605 0.87359 1.00000
S32 S 0.51606 0.77583 0.37356 1.00000
I1 I 0.61922 0.38069 0.36893 1.00000
I2 I 0.11894 0.88081 0.86911 1.00000
I3 I 0.38168 0.61892 0.63102 1.00000
I4 I 0.88095 0.11969 0.13033 1.00000
