SmH5S3O13
Alexandria ALEXAlex-ID: agm006725035 · Space group: P-1 (#2)
Basic Information
Formula
SmH5S3O13
Alex-ID
agm006725035
Elements
4
Sites
44
Space group
P-1 (#2)
Crystal system
triclinic
Volume
539.08
ų
Cell a
7.0048
Å
Cell b
8.2934
Å
Cell c
9.7538
Å
α angle
81.78
°
β angle
79.44
°
γ angle
76.70
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
SmH5S3O13
Sm
2.00 · 4.5%
H
10.00 · 22.7%
S
6.00 · 13.6%
O
26.00 · 59.1%
Energy & Stability
Energy above hull
0.0000
eV/atom
Formation energy
-2.0645
eV/atom
Corrected total energy
-286.3595
eV
Raw total energy
-264.1192
eV
Electronic Structure
Indirect band gap
5.5072
eV
Direct band gap
5.5089
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB
Additional Information
Prototype ID
AB3C5D13_4_spg2
Decomposition
SmH5S3O13
Computed at
2024-12-05 08:27:57
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: agm006725035).
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 agm006725035
data_agm006725035
_cell_length_a 7.00481
_cell_length_b 8.29343
_cell_length_c 9.75376
_cell_angle_alpha 81.78114
_cell_angle_beta 79.43522
_cell_angle_gamma 76.70156
_cell_volume 539.07625
_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 0.13881 0.68560 0.69952 1.00000
Sm2 Sm 0.86119 0.31440 0.30048 1.00000
H1 H 0.04065 0.76892 0.19763 1.00000
H2 H 0.43929 0.15037 0.61224 1.00000
H3 H 0.60785 0.20488 0.10922 1.00000
H4 H 0.20869 0.94290 0.87232 1.00000
H5 H 0.49313 0.84309 0.11858 1.00000
H6 H 0.50687 0.15691 0.88142 1.00000
H7 H 0.79131 0.05710 0.12768 1.00000
H8 H 0.39215 0.79512 0.89078 1.00000
H9 H 0.56071 0.84963 0.38776 1.00000
H10 H 0.95935 0.23108 0.80237 1.00000
S1 S 0.19302 0.88099 0.32169 1.00000
S2 S 0.31076 0.33635 0.45523 1.00000
S3 S 0.21516 0.29246 0.95052 1.00000
S4 S 0.78484 0.70754 0.04948 1.00000
S5 S 0.68924 0.66365 0.54477 1.00000
S6 S 0.80698 0.11901 0.67831 1.00000
O1 O 0.05503 0.03071 0.27460 1.00000
O2 O 0.11420 0.33606 0.08811 1.00000
O3 O 0.16783 0.32388 0.36774 1.00000
O4 O 0.12878 0.17574 0.89169 1.00000
O5 O 0.15763 0.73383 0.25308 1.00000
O6 O 0.23360 0.46690 0.54926 1.00000
O7 O 0.16573 0.83874 0.47330 1.00000
O8 O 0.33766 0.16346 0.54799 1.00000
O9 O 0.24406 0.43713 0.84952 1.00000
O10 O 0.50336 0.35145 0.37170 1.00000
O11 O 0.40398 0.88977 0.26960 1.00000
O12 O 0.26482 0.82589 0.85568 1.00000
O13 O 0.42916 0.19381 0.97603 1.00000
O14 O 0.57084 0.80619 0.02397 1.00000
O15 O 0.73518 0.17411 0.14432 1.00000
O16 O 0.59602 0.11023 0.73040 1.00000
O17 O 0.49664 0.64855 0.62830 1.00000
O18 O 0.75594 0.56287 0.15048 1.00000
O19 O 0.66234 0.83654 0.45201 1.00000
O20 O 0.83427 0.16126 0.52670 1.00000
O21 O 0.76640 0.53310 0.45074 1.00000
O22 O 0.84237 0.26617 0.74692 1.00000
O23 O 0.87122 0.82426 0.10831 1.00000
O24 O 0.83217 0.67612 0.63226 1.00000
O25 O 0.88580 0.66394 0.91189 1.00000
O26 O 0.94497 0.96929 0.72540 1.00000
