Sr5Si3AsS13
Alexandria ALEXAlex-ID: agm010541577 · Space group: P2_1/c (#14)
Basic Information
Formula
Sr5Si3AsS13
Alex-ID
agm010541577
Elements
4
Sites
88
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
2,187.02
ų
Cell a
11.9877
Å
Cell b
12.2900
Å
Cell c
15.2196
Å
α angle
102.75
°
β angle
90.00
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Sr5Si3AsS13
Sr
20.00 · 22.7%
Si
12.00 · 13.6%
As
4.00 · 4.5%
S
52.00 · 59.1%
Energy & Stability
Energy above hull
0.0376
eV/atom
Formation energy
-1.6674
eV/atom
Corrected total energy
-478.8270
eV
Raw total energy
-444.3271
eV
Electronic Structure
Indirect band gap
0.2679
eV
Direct band gap
0.2679
eV
DOS at Fermi level
6.6452
Total magnetisation
0.0000
μB
Additional Information
Prototype ID
AB3C5D13_7_spg14
Decomposition
AsS2 Sr2SiS4 SiS2
Computed at
2025-03-26 03:29:38.079503
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: agm010541577).
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 agm010541577
data_agm010541577
_cell_length_a 11.98773
_cell_length_b 12.28996
_cell_length_c 15.21956
_cell_angle_alpha 102.74606
_cell_angle_beta 90.00011
_cell_angle_gamma 89.99933
_cell_volume 2187.02191
_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
Sr1 Sr 0.68303 0.85113 0.64352 1.00000
Sr2 Sr 0.33746 0.54431 0.94332 1.00000
Sr3 Sr 0.16255 0.04416 0.94334 1.00000
Sr4 Sr 0.65280 0.75618 0.30503 1.00000
Sr5 Sr 0.83745 0.95584 0.05666 1.00000
Sr6 Sr 0.18307 0.64887 0.35640 1.00000
Sr7 Sr 0.84734 0.25647 0.30518 1.00000
Sr8 Sr 0.18880 0.34630 0.14779 1.00000
Sr9 Sr 0.31132 0.84638 0.14776 1.00000
Sr10 Sr 0.68868 0.15362 0.85224 1.00000
Sr11 Sr 0.66254 0.45569 0.05668 1.00000
Sr12 Sr 0.81693 0.35113 0.64360 1.00000
Sr13 Sr 0.31697 0.14887 0.35648 1.00000
Sr14 Sr 0.34720 0.24382 0.69497 1.00000
Sr15 Sr 0.15266 0.74353 0.69482 1.00000
Sr16 Sr 0.81120 0.65370 0.85221 1.00000
Sr17 Sr 0.48896 0.55186 0.64198 1.00000
Sr18 Sr 0.01107 0.05187 0.64198 1.00000
Sr19 Sr 0.51104 0.44814 0.35802 1.00000
Sr20 Sr 0.98893 0.94813 0.35802 1.00000
Si1 Si 0.62214 0.06678 0.31037 1.00000
Si2 Si 0.76224 0.06361 0.51111 1.00000
Si3 Si 0.40405 0.57519 0.17775 1.00000
Si4 Si 0.12204 0.43326 0.68961 1.00000
Si5 Si 0.26228 0.43640 0.48890 1.00000
Si6 Si 0.90409 0.92479 0.82221 1.00000
Si7 Si 0.59595 0.42481 0.82225 1.00000
Si8 Si 0.09591 0.07521 0.17779 1.00000
Si9 Si 0.73772 0.56360 0.51110 1.00000
Si10 Si 0.23776 0.93639 0.48889 1.00000
Si11 Si 0.37786 0.93322 0.68963 1.00000
Si12 Si 0.87796 0.56674 0.31039 1.00000
As1 As 0.03257 0.37930 0.91906 1.00000
As2 As 0.46754 0.87931 0.91898 1.00000
As3 As 0.53246 0.12069 0.08102 1.00000
As4 As 0.96743 0.62070 0.08094 1.00000
S1 S 0.50124 0.94096 0.27408 1.00000
S2 S 0.50220 0.65551 0.09411 1.00000
S3 S 0.07411 0.15800 0.31379 1.00000
S4 S 0.95075 0.43179 0.07433 1.00000
S5 S 0.39021 0.87962 0.54435 1.00000
S6 S 0.92589 0.84200 0.68621 1.00000
S7 S 0.78080 0.01165 0.25811 1.00000
S8 S 0.24108 0.89976 0.34567 1.00000
S9 S 0.94426 0.09736 0.84515 1.00000
S10 S 0.45066 0.06820 0.92567 1.00000
S11 S 0.10982 0.37963 0.54430 1.00000
S12 S 0.57410 0.34195 0.68626 1.00000
S13 S 0.20216 0.32019 0.94697 1.00000
S14 S 0.25900 0.39967 0.34567 1.00000
S15 S 0.06376 0.29386 0.73737 1.00000
S16 S 0.70204 0.17985 0.05304 1.00000
S17 S 0.56348 0.20609 0.26264 1.00000
S18 S 0.71938 0.51128 0.25813 1.00000
S19 S 0.49780 0.34449 0.90589 1.00000
S20 S 0.99911 0.44116 0.27425 1.00000
S21 S 0.29796 0.82015 0.94696 1.00000
S22 S 0.00089 0.55884 0.72575 1.00000
S23 S 0.60979 0.12038 0.45565 1.00000
S24 S 0.76816 0.40342 0.85743 1.00000
S25 S 0.28062 0.48872 0.74187 1.00000
S26 S 0.79784 0.67981 0.05303 1.00000
S27 S 0.75892 0.10024 0.65433 1.00000
S28 S 0.59871 0.65813 0.48557 1.00000
S29 S 0.00213 0.84439 0.90586 1.00000
S30 S 0.90127 0.15820 0.48570 1.00000
S31 S 0.73185 0.90344 0.85733 1.00000
S32 S 0.42590 0.65805 0.31374 1.00000
S33 S 0.44424 0.40262 0.15490 1.00000
S34 S 0.54934 0.93180 0.07433 1.00000
S35 S 0.78294 0.89036 0.46567 1.00000
S36 S 0.21920 0.98835 0.74189 1.00000
S37 S 0.71704 0.39033 0.46577 1.00000
S38 S 0.05574 0.90264 0.15485 1.00000
S39 S 0.40129 0.34187 0.51443 1.00000
S40 S 0.74100 0.60033 0.65433 1.00000
S41 S 0.99787 0.15561 0.09414 1.00000
S42 S 0.28296 0.60967 0.53423 1.00000
S43 S 0.09873 0.84180 0.51430 1.00000
S44 S 0.04925 0.56821 0.92567 1.00000
S45 S 0.93624 0.70614 0.26263 1.00000
S46 S 0.49876 0.05904 0.72592 1.00000
S47 S 0.55576 0.59738 0.84510 1.00000
S48 S 0.21706 0.10964 0.53433 1.00000
S49 S 0.23184 0.59658 0.14257 1.00000
S50 S 0.43652 0.79391 0.73736 1.00000
S51 S 0.26815 0.09656 0.14267 1.00000
S52 S 0.89018 0.62037 0.45570 1.00000
