OsS3Cl11
Alexandria ALEXAlex-ID: agm008290765 · Space group: P2_1/c (#14)
Basic Information
Formula
OsS3Cl11
Alex-ID
agm008290765
Elements
3
Sites
60
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
1,954.04
ų
Cell a
9.1960
Å
Cell b
13.9945
Å
Cell c
15.8199
Å
α angle
90.02
°
β angle
106.30
°
γ angle
89.98
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
OsS3Cl11
Os
4.00 · 6.7%
S
12.00 · 20.0%
Cl
44.00 · 73.3%
Energy & Stability
Energy above hull
0.0061
eV/atom
Formation energy
-0.8215
eV/atom
Corrected total energy
-198.9058
eV
Raw total energy
-190.9443
eV
Electronic Structure
Indirect band gap
0.4201
eV
Direct band gap
0.4227
eV
DOS at Fermi level
1.9736
Total magnetisation
4.2452
μB
Additional Information
Prototype ID
AB3C11_5_spg14
Decomposition
SCl Os(SCl6)2 OsCl4
Computed at
2024-12-20 17:29:44.327705
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: agm008290765).
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 agm008290765
data_agm008290765
_cell_length_a 9.19596
_cell_length_b 13.99455
_cell_length_c 15.81987
_cell_angle_alpha 90.02229
_cell_angle_beta 106.30414
_cell_angle_gamma 89.98181
_cell_volume 1954.03626
_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
Os1 Os 0.85865 0.59606 0.20402 1.00000
Os2 Os 0.14148 0.09606 0.29590 1.00000
Os3 Os 0.14118 0.40402 0.79607 1.00000
Os4 Os 0.85864 0.90397 0.70403 1.00000
S1 S 0.62124 0.76502 0.05666 1.00000
S2 S 0.37898 0.26496 0.44328 1.00000
S3 S 0.37820 0.23472 0.94320 1.00000
S4 S 0.62141 0.73482 0.55676 1.00000
S5 S 0.98149 0.47480 0.87071 1.00000
S6 S 0.01875 0.97434 0.62953 1.00000
S7 S 0.82098 0.46081 0.26395 1.00000
S8 S 0.17910 0.96075 0.23597 1.00000
S9 S 0.17919 0.53909 0.73598 1.00000
S10 S 0.82073 0.03919 0.76402 1.00000
S11 S 0.01919 0.52583 0.12966 1.00000
S12 S 0.98090 0.02601 0.37026 1.00000
Cl1 Cl 0.04600 0.64420 0.32674 1.00000
Cl2 Cl 0.31555 0.43785 0.93545 1.00000
Cl3 Cl 0.31506 0.06200 0.43548 1.00000
Cl4 Cl 0.68501 0.56203 0.06443 1.00000
Cl5 Cl 0.66690 0.81574 0.74015 1.00000
Cl6 Cl 0.33254 0.31543 0.75980 1.00000
Cl7 Cl 0.33371 0.18398 0.25996 1.00000
Cl8 Cl 0.66646 0.68416 0.23999 1.00000
Cl9 Cl 0.59074 0.08232 0.72118 1.00000
Cl10 Cl 0.40919 0.58216 0.77885 1.00000
Cl11 Cl 0.40889 0.91725 0.27898 1.00000
Cl12 Cl 0.59115 0.41744 0.22093 1.00000
Cl13 Cl 0.83531 0.02323 0.89836 1.00000
Cl14 Cl 0.16475 0.52278 0.60167 1.00000
Cl15 Cl 0.16497 0.97669 0.10165 1.00000
Cl16 Cl 0.68468 0.93783 0.56452 1.00000
Cl17 Cl 0.24033 0.93938 0.68588 1.00000
Cl18 Cl 0.75975 0.44010 0.81455 1.00000
Cl19 Cl 0.75945 0.06118 0.31377 1.00000
Cl20 Cl 0.24063 0.56101 0.18614 1.00000
Cl21 Cl 0.02670 0.12159 0.64220 1.00000
Cl22 Cl 0.97393 0.62202 0.85791 1.00000
Cl23 Cl 0.97265 0.87878 0.35769 1.00000
Cl24 Cl 0.02753 0.37860 0.14231 1.00000
Cl25 Cl 0.63315 0.59485 0.59719 1.00000
Cl26 Cl 0.36599 0.09471 0.90276 1.00000
Cl27 Cl 0.36790 0.40488 0.40276 1.00000
Cl28 Cl 0.63243 0.90497 0.09719 1.00000
Cl29 Cl 0.65112 0.71783 0.43463 1.00000
Cl30 Cl 0.34872 0.21794 0.06538 1.00000
Cl31 Cl 0.34888 0.28217 0.56530 1.00000
Cl32 Cl 0.65135 0.78211 0.93464 1.00000
Cl33 Cl 0.38652 0.75191 0.52079 1.00000
Cl34 Cl 0.61317 0.25145 0.97903 1.00000
Cl35 Cl 0.61384 0.24754 0.47956 1.00000
Cl36 Cl 0.38636 0.74775 0.02037 1.00000
Cl37 Cl 0.95307 0.35620 0.67360 1.00000
Cl38 Cl 0.04642 0.85603 0.82663 1.00000
Cl39 Cl 0.92101 0.74082 0.13009 1.00000
Cl40 Cl 0.07915 0.24089 0.36985 1.00000
Cl41 Cl 0.07842 0.25951 0.87017 1.00000
Cl42 Cl 0.92123 0.75924 0.63001 1.00000
Cl43 Cl 0.83515 0.47682 0.39825 1.00000
Cl44 Cl 0.95412 0.14418 0.17320 1.00000
