Ba4SmSi3PS13
Alexandria ALEXAlex-ID: agm010544720 · Space group: P2_1/c (#14)
Basic Information
Formula
Ba4SmSi3PS13
Alex-ID
agm010544720
Elements
5
Sites
88
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
2,333.03
ų
Cell a
11.9986
Å
Cell b
12.6177
Å
Cell c
15.8033
Å
α angle
77.20
°
β angle
90.00
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Ba4SmSi3PS13
Ba
16.00 · 18.2%
Sm
4.00 · 4.5%
Si
12.00 · 13.6%
P
4.00 · 4.5%
S
52.00 · 59.1%
Energy & Stability
Energy above hull
0.0271
eV/atom
Formation energy
-1.7752
eV/atom
Corrected total energy
-507.2220
eV
Raw total energy
-472.7221
eV
Electronic Structure
Indirect band gap
1.8238
eV
Direct band gap
1.8238
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB
Additional Information
Prototype ID
ABC3D4E13_1_spg14
Decomposition
BaSm2(SiS4)2 Ba2SiS4 BaPS3 SiS2 P
Computed at
2025-01-19 09:06:52
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: agm010544720).
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 agm010544720
data_agm010544720
_cell_length_a 11.99861
_cell_length_b 12.61767
_cell_length_c 15.80332
_cell_angle_alpha 77.19502
_cell_angle_beta 89.99692
_cell_angle_gamma 89.99510
_cell_volume 2333.03357
_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
Ba1 Ba 0.31804 0.15736 0.63011 1.00000
Ba2 Ba 0.67082 0.44726 0.94614 1.00000
Ba3 Ba 0.82921 0.94730 0.94616 1.00000
Ba4 Ba 0.33296 0.23251 0.27415 1.00000
Ba5 Ba 0.17079 0.05270 0.05384 1.00000
Ba6 Ba 0.81789 0.34259 0.36986 1.00000
Ba7 Ba 0.16691 0.73249 0.27428 1.00000
Ba8 Ba 0.82381 0.64454 0.16206 1.00000
Ba9 Ba 0.67616 0.14451 0.16208 1.00000
Ba10 Ba 0.32384 0.85549 0.83792 1.00000
Ba11 Ba 0.32918 0.55274 0.05386 1.00000
Ba12 Ba 0.18211 0.65741 0.63014 1.00000
Ba13 Ba 0.68196 0.84264 0.36989 1.00000
Ba14 Ba 0.66704 0.76749 0.72585 1.00000
Ba15 Ba 0.83309 0.26751 0.72572 1.00000
Ba16 Ba 0.17619 0.35546 0.83794 1.00000
Sm1 Sm 0.52169 0.44767 0.64447 1.00000
Sm2 Sm 0.97833 0.94765 0.64445 1.00000
Sm3 Sm 0.47831 0.55233 0.35553 1.00000
Sm4 Sm 0.02167 0.05235 0.35555 1.00000
Si1 Si 0.37893 0.92145 0.32981 1.00000
Si2 Si 0.22260 0.94115 0.51088 1.00000
Si3 Si 0.58778 0.42439 0.18427 1.00000
Si4 Si 0.87898 0.57854 0.67014 1.00000
Si5 Si 0.72262 0.55890 0.48904 1.00000
Si6 Si 0.08783 0.07561 0.81570 1.00000
Si7 Si 0.41222 0.57561 0.81573 1.00000
Si8 Si 0.91217 0.92439 0.18430 1.00000
Si9 Si 0.27738 0.44110 0.51096 1.00000
Si10 Si 0.77740 0.05885 0.48912 1.00000
Si11 Si 0.62107 0.07855 0.67019 1.00000
Si12 Si 0.12102 0.42146 0.32986 1.00000
P1 P 0.97601 0.61643 0.93513 1.00000
P2 P 0.52400 0.11644 0.93511 1.00000
P3 P 0.47600 0.88356 0.06489 1.00000
P4 P 0.02399 0.38357 0.06487 1.00000
S1 S 0.50446 0.03975 0.31658 1.00000
S2 S 0.48930 0.34639 0.10142 1.00000
S3 S 0.94181 0.84809 0.31574 1.00000
S4 S 0.04633 0.55659 0.07068 1.00000
S5 S 0.63927 0.14333 0.52958 1.00000
S6 S 0.05819 0.15191 0.68426 1.00000
S7 S 0.22610 0.98671 0.26540 1.00000
S8 S 0.78269 0.08970 0.34983 1.00000
S9 S 0.04548 0.90787 0.83196 1.00000
S10 S 0.54635 0.94340 0.92931 1.00000
S11 S 0.86075 0.64333 0.52952 1.00000
S12 S 0.44195 0.65193 0.68432 1.00000
S13 S 0.81426 0.67087 0.95360 1.00000
S14 S 0.71728 0.58974 0.34976 1.00000
S15 S 0.93569 0.71313 0.72073 1.00000
S16 S 0.31429 0.82914 0.04639 1.00000
S17 S 0.43562 0.78685 0.27922 1.00000
S18 S 0.27385 0.48670 0.26545 1.00000
S19 S 0.51070 0.65361 0.89858 1.00000
S20 S 0.99544 0.53971 0.31665 1.00000
S21 S 0.68571 0.17086 0.95361 1.00000
S22 S 0.00456 0.46029 0.68335 1.00000
S23 S 0.36073 0.85667 0.47042 1.00000
S24 S 0.24162 0.60038 0.84746 1.00000
S25 S 0.72615 0.51330 0.73455 1.00000
S26 S 0.18574 0.32913 0.04640 1.00000
S27 S 0.21731 0.91030 0.65017 1.00000
S28 S 0.43294 0.36827 0.49219 1.00000
S29 S 0.98930 0.15367 0.89848 1.00000
S30 S 0.06712 0.86828 0.49212 1.00000
S31 S 0.25841 0.10038 0.84745 1.00000
S32 S 0.55805 0.34807 0.31568 1.00000
S33 S 0.54548 0.59214 0.16806 1.00000
S34 S 0.45365 0.05660 0.07069 1.00000
S35 S 0.21703 0.10718 0.45342 1.00000
S36 S 0.77390 0.01329 0.73460 1.00000
S37 S 0.28294 0.60713 0.45345 1.00000
S38 S 0.95452 0.09213 0.16804 1.00000
S39 S 0.56706 0.63173 0.50781 1.00000
S40 S 0.28272 0.41026 0.65024 1.00000
S41 S 0.01070 0.84633 0.10152 1.00000
S42 S 0.71706 0.39287 0.54655 1.00000
S43 S 0.93288 0.13172 0.50788 1.00000
S44 S 0.95367 0.44341 0.92932 1.00000
S45 S 0.06431 0.28687 0.27927 1.00000
S46 S 0.49554 0.96025 0.68342 1.00000
S47 S 0.45452 0.40786 0.83194 1.00000
S48 S 0.78297 0.89282 0.54658 1.00000
S49 S 0.75838 0.39962 0.15254 1.00000
S50 S 0.56438 0.21315 0.72078 1.00000
S51 S 0.74159 0.89962 0.15255 1.00000
S52 S 0.13925 0.35667 0.47048 1.00000
