Sm20Os5I24
Alexandria ALEXAlex-ID: agm008606412 · Space group: P-1 (#2)
Basic Information
Formula
Sm20Os5I24
Alex-ID
agm008606412
Elements
3
Sites
49
Space group
P-1 (#2)
Crystal system
triclinic
Volume
2,137.73
ų
Cell a
12.5908
Å
Cell b
13.2881
Å
Cell c
14.9256
Å
α angle
99.65
°
β angle
107.72
°
γ angle
109.57
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Sm20Os5I24
Sm
20.00 · 40.8%
Os
5.00 · 10.2%
I
24.00 · 49.0%
Energy & Stability
Energy above hull
0.0003
eV/atom
Formation energy
-1.0481
eV/atom
Corrected total energy
-239.1795
eV
Raw total energy
-239.1795
eV
Electronic Structure
Indirect band gap
0.0750
eV
Direct band gap
0.0750
eV
DOS at Fermi level
22.2990
Total magnetisation
0.0005
μB
Additional Information
Prototype ID
A5B20C24_0_spg2
Decomposition
Sm10Os2I15 Sm3OsI3 Sm
Computed at
2024-09-04 18:42:39.718489
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: agm008606412).
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 agm008606412
data_agm008606412
_cell_length_a 12.59081
_cell_length_b 13.28806
_cell_length_c 14.92557
_cell_angle_alpha 99.65462
_cell_angle_beta 107.71749
_cell_angle_gamma 109.57196
_cell_volume 2137.73204
_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 0.49577 0.02306 0.70614 1.00000
Sm2 Sm 0.50423 0.97694 0.29386 1.00000
Sm3 Sm 0.73395 0.99814 0.64039 1.00000
Sm4 Sm 0.26605 0.00186 0.35961 1.00000
Sm5 Sm 0.81393 0.16567 0.89762 1.00000
Sm6 Sm 0.18607 0.83433 0.10238 1.00000
Sm7 Sm 0.48499 0.22207 0.57799 1.00000
Sm8 Sm 0.51501 0.77793 0.42201 1.00000
Sm9 Sm 0.72294 0.19727 0.51258 1.00000
Sm10 Sm 0.27706 0.80273 0.48742 1.00000
Sm11 Sm 0.79968 0.44973 0.71550 1.00000
Sm12 Sm 0.20032 0.55027 0.28450 1.00000
Sm13 Sm 0.97527 0.29000 0.75966 1.00000
Sm14 Sm 0.02473 0.71000 0.24034 1.00000
Sm15 Sm 0.63770 0.32457 0.85255 1.00000
Sm16 Sm 0.36230 0.67543 0.14745 1.00000
Sm17 Sm 0.11659 0.58966 0.90167 1.00000
Sm18 Sm 0.88341 0.41034 0.09833 1.00000
Sm19 Sm 0.87516 0.61264 0.96927 1.00000
Sm20 Sm 0.12484 0.38736 0.03073 1.00000
Os1 Os 0.50000 0.00000 0.50000 1.00000
Os2 Os 0.71043 0.21141 0.71041 1.00000
Os3 Os 0.28957 0.78859 0.28959 1.00000
Os4 Os 0.90553 0.40615 0.90532 1.00000
Os5 Os 0.09447 0.59385 0.09468 1.00000
I1 I 0.26664 0.82154 0.69929 1.00000
I2 I 0.73336 0.17846 0.30071 1.00000
I3 I 0.75575 0.77106 0.56421 1.00000
I4 I 0.24425 0.22894 0.43579 1.00000
I5 I 0.65473 0.89431 0.80124 1.00000
I6 I 0.34527 0.10569 0.19876 1.00000
I7 I 0.34432 0.17248 0.72276 1.00000
I8 I 0.65568 0.82752 0.27724 1.00000
I9 I 0.93727 0.11279 0.55967 1.00000
I10 I 0.06273 0.88721 0.44033 1.00000
I11 I 0.62864 0.38924 0.48192 1.00000
I12 I 0.37136 0.61076 0.51808 1.00000
I13 I 0.03933 0.12064 0.87291 1.00000
I14 I 0.96067 0.87936 0.12709 1.00000
I15 I 0.61265 0.16228 0.98662 1.00000
I16 I 0.38735 0.83772 0.01338 1.00000
I17 I 0.00931 0.24636 0.15631 1.00000
I18 I 0.99069 0.75364 0.84369 1.00000
I19 I 0.30001 0.46950 0.91658 1.00000
I20 I 0.69999 0.53050 0.08342 1.00000
I21 I 0.01986 0.47268 0.64603 1.00000
I22 I 0.98014 0.52732 0.35397 1.00000
I23 I 0.59858 0.51813 0.76407 1.00000
I24 I 0.40142 0.48187 0.23593 1.00000
