Sm9Pu3Si8(S8Br)4
Alexandria ALEXAlex-ID: agm010657485 · Space group: P1 (#1)
Basic Information
Formula
Sm9Pu3Si8(S8Br)4
Alex-ID
agm010657485
Elements
5
Sites
56
Space group
P1 (#1)
Crystal system
triclinic
Volume
1,303.56
ų
Cell a
8.7039
Å
Cell b
13.8448
Å
Cell c
13.3773
Å
α angle
114.78
°
β angle
109.26
°
γ angle
98.38
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Sm9Pu3Si8(S8Br)4
Sm
9.00 · 16.1%
Pu
3.00 · 5.4%
Si
8.00 · 14.3%
S
32.00 · 57.1%
Br
4.00 · 7.1%
Energy & Stability
Energy above hull
0.0284
eV/atom
Formation energy
-1.7751
eV/atom
Corrected total energy
-367.0647
eV
Raw total energy
-345.8340
eV
Electronic Structure
Indirect band gap
0.0054
eV
Direct band gap
0.0054
eV
DOS at Fermi level
34.1390
Total magnetisation
15.0000
μB
Additional Information
Prototype ID
A3B4C8D9E32_0_spg1
Decomposition
Pu2S3 Sm4(SiS4)3 SmBr3 SiS2
Computed at
2025-02-27 03:52:43
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: agm010657485).
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 agm010657485
data_agm010657485
_cell_length_a 8.70388
_cell_length_b 13.84481
_cell_length_c 13.37730
_cell_angle_alpha 114.78170
_cell_angle_beta 109.26199
_cell_angle_gamma 98.38126
_cell_volume 1303.55954
_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
Sm1 Sm 0.07790 0.68288 0.68773 1.00000
Sm2 Sm 0.45150 0.05650 0.18669 1.00000
Sm3 Sm 0.95350 0.55777 0.18831 1.00000
Sm4 Sm 0.42258 0.81698 0.31220 1.00000
Sm5 Sm 0.92320 0.31717 0.31317 1.00000
Sm6 Sm 0.07266 0.07272 0.74806 1.00000
Sm7 Sm 0.56802 0.57148 0.74677 1.00000
Sm8 Sm 0.92605 0.92628 0.24851 1.00000
Sm9 Sm 0.43268 0.42925 0.25565 1.00000
Pu1 Pu 0.55025 0.94720 0.81438 1.00000
Pu2 Pu 0.04546 0.44274 0.81451 1.00000
Pu3 Pu 0.57992 0.18342 0.68750 1.00000
Si1 Si 0.75787 0.08050 0.46621 1.00000
Si2 Si 0.25922 0.58214 0.46828 1.00000
Si3 Si 0.02320 0.70251 0.03177 1.00000
Si4 Si 0.52539 0.20384 0.03360 1.00000
Si5 Si 0.24288 0.91928 0.53356 1.00000
Si6 Si 0.74259 0.41793 0.53332 1.00000
Si7 Si 0.97518 0.29658 0.96736 1.00000
Si8 Si 0.47278 0.79630 0.96570 1.00000
S1 S 0.90107 0.19913 0.65619 1.00000
S2 S 0.40162 0.70077 0.65790 1.00000
S3 S 0.44097 0.14509 0.84341 1.00000
S4 S 0.93574 0.64170 0.84082 1.00000
S5 S 0.09967 0.80205 0.34285 1.00000
S6 S 0.59930 0.29981 0.34313 1.00000
S7 S 0.55936 0.85681 0.15650 1.00000
S8 S 0.06363 0.35806 0.15843 1.00000
S9 S 0.49129 0.06287 0.41415 1.00000
S10 S 0.99254 0.56409 0.41530 1.00000
S11 S 0.18380 0.61315 0.08448 1.00000
S12 S 0.68466 0.11327 0.08479 1.00000
S13 S 0.50865 0.93556 0.58489 1.00000
S14 S 0.00814 0.43490 0.58522 1.00000
S15 S 0.81396 0.38610 0.91653 1.00000
S16 S 0.31366 0.88656 0.91463 1.00000
S17 S 0.79377 0.92520 0.44069 1.00000
S18 S 0.29418 0.42656 0.44373 1.00000
S19 S 0.80029 0.66850 0.05966 1.00000
S20 S 0.30180 0.16995 0.06067 1.00000
S21 S 0.20870 0.07526 0.56074 1.00000
S22 S 0.70611 0.57283 0.55647 1.00000
S23 S 0.19626 0.32901 0.93699 1.00000
S24 S 0.69666 0.83039 0.93886 1.00000
S25 S 0.83229 0.12376 0.35072 1.00000
S26 S 0.33351 0.62507 0.35257 1.00000
S27 S 0.16739 0.87653 0.14668 1.00000
S28 S 0.67057 0.37782 0.15003 1.00000
S29 S 0.16996 0.87663 0.64979 1.00000
S30 S 0.66657 0.37481 0.64838 1.00000
S31 S 0.83129 0.12239 0.85081 1.00000
S32 S 0.32827 0.62216 0.85069 1.00000
Br1 Br 0.62520 0.62610 0.25059 1.00000
Br2 Br 0.12530 0.12570 0.24999 1.00000
Br3 Br 0.37572 0.37410 0.75048 1.00000
Br4 Br 0.87531 0.87384 0.74895 1.00000
