La3Pr9Si8(S8Br)4
Alexandria ALEXAlex-ID: agm010664162 · Space group: P1 (#1)
Basic Information
Formula
La3Pr9Si8(S8Br)4
Alex-ID
agm010664162
Elements
5
Sites
56
Space group
P1 (#1)
Crystal system
triclinic
Volume
1,363.67
ų
Cell a
8.8339
Å
Cell b
13.5514
Å
Cell c
13.5515
Å
α angle
109.30
°
β angle
109.91
°
γ angle
99.88
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
La3Pr9Si8(S8Br)4
La
3.00 · 5.4%
Pr
9.00 · 16.1%
Si
8.00 · 14.3%
S
32.00 · 57.1%
Br
4.00 · 7.1%
Energy & Stability
Energy above hull
0.0004
eV/atom
Formation energy
-1.8958
eV/atom
Corrected total energy
-346.1574
eV
Raw total energy
-324.9267
eV
Electronic Structure
Indirect band gap
2.6833
eV
Direct band gap
2.6833
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB
Additional Information
Prototype ID
A3B4C8D9E32_0_spg1
Decomposition
Pr3Si2S8Br LaPr2Si2S8Br
Computed at
2024-12-09 18:28:48
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: agm010664162).
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 agm010664162
data_agm010664162
_cell_length_a 8.83388
_cell_length_b 13.55139
_cell_length_c 13.55147
_cell_angle_alpha 109.30356
_cell_angle_beta 109.91231
_cell_angle_gamma 99.88460
_cell_volume 1363.66997
_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 0.38867 0.94397 0.12910 1.00000
La2 La 0.38835 0.44446 0.62929 1.00000
La3 La 0.61164 0.18488 0.49993 1.00000
Pr1 Pr 0.60789 0.68404 0.99811 1.00000
Pr2 Pr 0.60798 0.05637 0.87029 1.00000
Pr3 Pr 0.60770 0.55608 0.37026 1.00000
Pr4 Pr 0.39379 0.81677 0.50272 1.00000
Pr5 Pr 0.39288 0.31686 0.00272 1.00000
Pr6 Pr 0.99981 0.07242 0.32237 1.00000
Pr7 Pr 0.99922 0.57333 0.82310 1.00000
Pr8 Pr 0.00060 0.92698 0.67747 1.00000
Pr9 Pr 0.00003 0.42718 0.17752 1.00000
Si1 Si 0.32097 0.08092 0.61355 1.00000
Si2 Si 0.32114 0.58087 0.11386 1.00000
Si3 Si 0.67872 0.70320 0.67090 1.00000
Si4 Si 0.67909 0.20290 0.17011 1.00000
Si5 Si 0.67920 0.91735 0.38578 1.00000
Si6 Si 0.67874 0.41934 0.88717 1.00000
Si7 Si 0.32126 0.29712 0.32892 1.00000
Si8 Si 0.32165 0.79750 0.82921 1.00000
S1 S 0.29673 0.19901 0.54261 1.00000
S2 S 0.29784 0.69874 0.04245 1.00000
S3 S 0.70288 0.14391 0.30020 1.00000
S4 S 0.70257 0.64490 0.80155 1.00000
S5 S 0.70313 0.79985 0.45754 1.00000
S6 S 0.70226 0.30080 0.95749 1.00000
S7 S 0.29851 0.85643 0.69928 1.00000
S8 S 0.29794 0.35633 0.19913 1.00000
S9 S 0.56769 0.06327 0.64862 1.00000
S10 S 0.56772 0.56352 0.14838 1.00000
S11 S 0.43266 0.61507 0.52965 1.00000
S12 S 0.43287 0.11475 0.02908 1.00000
S13 S 0.43338 0.93542 0.35267 1.00000
S14 S 0.43257 0.43709 0.85356 1.00000
S15 S 0.56720 0.38622 0.46934 1.00000
S16 S 0.56773 0.88558 0.96968 1.00000
S17 S 0.13405 0.92917 0.48414 1.00000
S18 S 0.13290 0.42956 0.98464 1.00000
S19 S 0.86616 0.66667 0.61314 1.00000
S20 S 0.86681 0.16743 0.11228 1.00000
S21 S 0.86839 0.06846 0.51522 1.00000
S22 S 0.86696 0.57073 0.01630 1.00000
S23 S 0.13159 0.33198 0.38500 1.00000
S24 S 0.13186 0.83251 0.88505 1.00000
S25 S 0.29365 0.12308 0.77048 1.00000
S26 S 0.29358 0.62306 0.27074 1.00000
S27 S 0.70665 0.87385 0.72620 1.00000
S28 S 0.70607 0.37343 0.22608 1.00000
S29 S 0.70766 0.87636 0.22947 1.00000
S30 S 0.70658 0.37773 0.73058 1.00000
S31 S 0.29311 0.12663 0.27375 1.00000
S32 S 0.29325 0.62696 0.77438 1.00000
Br1 Br 0.99952 0.62454 0.37551 1.00000
Br2 Br 0.99962 0.12501 0.87474 1.00000
Br3 Br 0.99958 0.37481 0.62481 1.00000
Br4 Br 0.99902 0.87459 0.12389 1.00000
