Sm8Al53Si17Os12
Alexandria ALEXAlex-ID: agm019222268 · Space group: P1 (#1)
Basic Information
Formula
Sm8Al53Si17Os12
Alex-ID
agm019222268
Elements
4
Sites
90
Space group
P1 (#1)
Crystal system
triclinic
Volume
1,533.63
ų
Cell a
11.5204
Å
Cell b
11.4908
Å
Cell c
11.5852
Å
α angle
90.15
°
β angle
90.14
°
γ angle
90.01
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Sm8Al53Si17Os12
Sm
8.00 · 8.9%
Al
53.00 · 58.9%
Si
17.00 · 18.9%
Os
12.00 · 13.3%
Energy & Stability
Energy above hull
0.0000
eV/atom
Formation energy
-0.4453
eV/atom
Corrected total energy
-503.3277
eV
Raw total energy
-503.3277
eV
Electronic Structure
Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
25.9199
Total magnetisation
0.0000
μB
Additional Information
Prototype ID
A8B12C17D53_0_spg1
Decomposition
Sm8Al53Si17Os12
Computed at
2025-01-30 16:53:29
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: agm019222268).
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 agm019222268
data_agm019222268
_cell_length_a 11.52037
_cell_length_b 11.49084
_cell_length_c 11.58520
_cell_angle_alpha 90.14681
_cell_angle_beta 90.13936
_cell_angle_gamma 90.01175
_cell_volume 1533.62548
_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 0.32216 0.67712 0.32243 1.00000
Sm2 Sm 0.67848 0.67748 0.67922 1.00000
Sm3 Sm 0.67818 0.32170 0.32145 1.00000
Sm4 Sm 0.32218 0.32279 0.67800 1.00000
Sm5 Sm 0.67779 0.32245 0.67800 1.00000
Sm6 Sm 0.32260 0.32102 0.32175 1.00000
Sm7 Sm 0.32252 0.67769 0.67862 1.00000
Sm8 Sm 0.67823 0.67675 0.32281 1.00000
Al1 Al 0.12782 0.87395 0.36444 1.00000
Al2 Al 0.12591 0.63524 0.12816 1.00000
Al3 Al 0.36351 0.87283 0.12761 1.00000
Al4 Al 0.87262 0.87413 0.63320 1.00000
Al5 Al 0.87432 0.63574 0.87498 1.00000
Al6 Al 0.63831 0.87454 0.87354 1.00000
Al7 Al 0.87404 0.12576 0.36712 1.00000
Al8 Al 0.87463 0.36045 0.12393 1.00000
Al9 Al 0.63800 0.12259 0.12757 1.00000
Al10 Al 0.12773 0.12623 0.63593 1.00000
Al11 Al 0.12463 0.36536 0.87299 1.00000
Al12 Al 0.36696 0.12507 0.87357 1.00000
Al13 Al 0.87437 0.12799 0.63324 1.00000
Al14 Al 0.87414 0.36220 0.87340 1.00000
Al15 Al 0.63224 0.12495 0.87319 1.00000
Al16 Al 0.12663 0.12560 0.36398 1.00000
Al17 Al 0.12611 0.36568 0.12753 1.00000
Al18 Al 0.36286 0.12474 0.12581 1.00000
Al19 Al 0.12781 0.87358 0.63382 1.00000
Al20 Al 0.12543 0.63553 0.87389 1.00000
Al21 Al 0.36258 0.87328 0.87428 1.00000
Al22 Al 0.87296 0.87153 0.36990 1.00000
Al23 Al 0.87532 0.64021 0.12599 1.00000
Al24 Al 0.63429 0.87178 0.12833 1.00000
Al25 Al 0.49980 0.67648 0.11268 1.00000
Al26 Al 0.32418 0.88647 0.50007 1.00000
Al27 Al 0.11240 0.49870 0.32395 1.00000
Al28 Al 0.11403 0.67853 0.50108 1.00000
Al29 Al 0.50006 0.88636 0.32348 1.00000
Al30 Al 0.32214 0.49920 0.11240 1.00000
Al31 Al 0.50031 0.67889 0.88716 1.00000
Al32 Al 0.67617 0.88663 0.50194 1.00000
Al33 Al 0.88620 0.49999 0.68029 1.00000
Al34 Al 0.88699 0.67511 0.50167 1.00000
Al35 Al 0.50163 0.88617 0.68028 1.00000
Al36 Al 0.67917 0.49922 0.88767 1.00000
Al37 Al 0.50000 0.31902 0.11329 1.00000
Al38 Al 0.67854 0.11492 0.50117 1.00000
Al39 Al 0.88500 0.49893 0.31847 1.00000
Al40 Al 0.88696 0.32361 0.49940 1.00000
Al41 Al 0.50082 0.11441 0.32172 1.00000
Al42 Al 0.68061 0.49947 0.11356 1.00000
Al43 Al 0.49978 0.32159 0.88706 1.00000
Al44 Al 0.32223 0.11437 0.50050 1.00000
Al45 Al 0.11396 0.50077 0.67756 1.00000
Al46 Al 0.11463 0.32045 0.49924 1.00000
Al47 Al 0.50097 0.11468 0.67720 1.00000
Al48 Al 0.32099 0.49962 0.88666 1.00000
Al49 Al 0.50066 0.49905 0.50067 1.00000
Al50 Al 0.14782 0.84700 0.99586 1.00000
Al51 Al 0.15558 0.00652 0.15522 1.00000
Al52 Al 0.99816 0.84932 0.16399 1.00000
Al53 Al 0.84781 0.85255 0.99681 1.00000
Si1 Si 0.99940 0.49952 0.00062 1.00000
Si2 Si 0.49995 0.99827 0.00109 1.00000
Si3 Si 0.00130 0.99993 0.50056 1.00000
Si4 Si 0.50005 0.49912 0.25675 1.00000
Si5 Si 0.50055 0.73918 0.50111 1.00000
Si6 Si 0.25976 0.49972 0.50018 1.00000
Si7 Si 0.50034 0.50009 0.74334 1.00000
Si8 Si 0.74041 0.49958 0.50045 1.00000
Si9 Si 0.50050 0.26116 0.50011 1.00000
Si10 Si 0.85166 0.01097 0.83925 1.00000
Si11 Si 0.00039 0.85435 0.83368 1.00000
Si12 Si 0.83691 0.14221 0.00747 1.00000
Si13 Si 0.83982 0.00181 0.16229 1.00000
Si14 Si 0.99282 0.15688 0.15282 1.00000
Si15 Si 0.14653 0.15830 0.99469 1.00000
Si16 Si 0.15352 0.00118 0.83164 1.00000
Si17 Si 0.00867 0.15189 0.83521 1.00000
Os1 Os 0.30351 0.69524 0.99944 1.00000
Os2 Os 0.30757 0.00155 0.30716 1.00000
Os3 Os 0.99967 0.69231 0.30911 1.00000
Os4 Os 0.69624 0.69640 0.99965 1.00000
Os5 Os 0.69728 0.00229 0.69648 1.00000
Os6 Os 0.99934 0.69639 0.69679 1.00000
Os7 Os 0.69761 0.30009 0.00006 1.00000
Os8 Os 0.69477 0.99913 0.30894 1.00000
Os9 Os 0.99850 0.30256 0.30354 1.00000
Os10 Os 0.30081 0.30115 0.99857 1.00000
Os11 Os 0.30785 0.99940 0.69475 1.00000
Os12 Os 0.00131 0.30534 0.69446 1.00000
