Os4SeS11Cl8
Alexandria ALEXAlex-ID: agm005285530 · Space group: P2_1 (#4)
Basic Information
Formula
Os4SeS11Cl8
Alex-ID
agm005285530
Elements
4
Sites
48
Space group
P2_1 (#4)
Crystal system
monoclinic
Volume
1,296.48
ų
Cell a
8.2320
Å
Cell b
11.0485
Å
Cell c
14.2954
Å
α angle
90.00
°
β angle
85.67
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Os4SeS11Cl8
Os
8.00 · 16.7%
Se
2.00 · 4.2%
S
22.00 · 45.8%
Cl
16.00 · 33.3%
Energy & Stability
Energy above hull
0.1026
eV/atom
Formation energy
-0.7021
eV/atom
Corrected total energy
-241.3849
eV
Raw total energy
-226.7888
eV
Electronic Structure
Indirect band gap
0.1459
eV
Direct band gap
0.1708
eV
DOS at Fermi level
11.2487
Total magnetisation
3.8256
μB
Additional Information
Prototype ID
AB4C8D11_0_spg4
Decomposition
OsCl4 SeCl4 OsS2 SCl
Computed at
2024-10-09 01:41:34
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: agm005285530).
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
Loading 3D structure…
Style: Ball & Stick
|
Drag to rotate · Scroll to zoom · Right-click to pan
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm005285530
data_agm005285530
_cell_length_a 8.23200
_cell_length_b 11.04852
_cell_length_c 14.29544
_cell_angle_alpha 90.00000
_cell_angle_beta 85.67132
_cell_angle_gamma 90.00000
_cell_volume 1296.48215
_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 0.98575 0.37072 0.08823 1.00000
Os2 Os 0.51425 0.87072 0.41177 1.00000
Os3 Os 0.44380 0.62528 0.41839 1.00000
Os4 Os 0.05620 0.12528 0.08161 1.00000
Os5 Os 0.05653 0.62911 0.90969 1.00000
Os6 Os 0.44347 0.12911 0.59031 1.00000
Os7 Os 0.56255 0.36897 0.57598 1.00000
Os8 Os 0.93745 0.86897 0.92402 1.00000
Se1 Se 0.78700 0.21472 0.05653 1.00000
Se2 Se 0.71300 0.71472 0.44347 1.00000
S1 S 0.00623 0.33480 0.23886 1.00000
S2 S 0.49377 0.83480 0.26114 1.00000
S3 S 0.44613 0.65647 0.26573 1.00000
S4 S 0.05387 0.15647 0.23427 1.00000
S5 S 0.00086 0.66293 0.76296 1.00000
S6 S 0.49914 0.16293 0.73704 1.00000
S7 S 0.57964 0.33543 0.72715 1.00000
S8 S 0.92036 0.83543 0.77285 1.00000
S9 S 0.56929 0.20567 0.17839 1.00000
S10 S 0.93071 0.70568 0.32161 1.00000
S11 S 0.08067 0.83378 0.35752 1.00000
S12 S 0.41933 0.33378 0.14248 1.00000
S13 S 0.36629 0.84729 0.81767 1.00000
S14 S 0.13371 0.34729 0.68233 1.00000
S15 S 0.90234 0.14572 0.57530 1.00000
S16 S 0.59766 0.64572 0.92470 1.00000
S17 S 0.26994 0.77956 0.46344 1.00000
S18 S 0.23006 0.27956 0.03656 1.00000
S19 S 0.20960 0.80329 0.92145 1.00000
S20 S 0.29040 0.30329 0.57855 1.00000
S21 S 0.69757 0.19486 0.52837 1.00000
S22 S 0.80243 0.69486 0.97163 1.00000
Cl1 Cl 0.93596 0.92297 0.09614 1.00000
Cl2 Cl 0.56404 0.42297 0.40386 1.00000
Cl3 Cl 0.37144 0.06856 0.42529 1.00000
Cl4 Cl 0.12856 0.56856 0.07471 1.00000
Cl5 Cl 0.04975 0.07484 0.90750 1.00000
Cl6 Cl 0.45025 0.57484 0.59250 1.00000
Cl7 Cl 0.55882 0.92419 0.58144 1.00000
Cl8 Cl 0.94118 0.42419 0.91856 1.00000
Cl9 Cl 0.76104 0.50046 0.13472 1.00000
Cl10 Cl 0.73896 0.00046 0.36528 1.00000
Cl11 Cl 0.19990 0.50831 0.42460 1.00000
Cl12 Cl 0.30010 0.00831 0.07540 1.00000
Cl13 Cl 0.29647 0.52381 0.85549 1.00000
Cl14 Cl 0.20353 0.02381 0.64451 1.00000
Cl15 Cl 0.81827 0.46827 0.56615 1.00000
Cl16 Cl 0.68173 0.96827 0.93385 1.00000
