Y8Al53Si17Os12
Alexandria ALEXAlex-ID: agm019656263 · Space group: P1 (#1)
Basic Information
Formula
Y8Al53Si17Os12
Alex-ID
agm019656263
Elements
4
Sites
90
Space group
P1 (#1)
Crystal system
triclinic
Volume
1,518.51
ų
Cell a
11.4886
Å
Cell b
11.4457
Å
Cell c
11.5482
Å
α angle
90.17
°
β angle
90.15
°
γ angle
90.01
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Y8Al53Si17Os12
Y
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
-0.4404
eV/atom
Corrected total energy
-516.8057
eV
Raw total energy
-516.8057
eV
Electronic Structure
Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
26.1799
Total magnetisation
0.0000
μB
Additional Information
Prototype ID
A8B12C17D53_0_spg1
Decomposition
Y8Al53Si17Os12
Computed at
2025-02-26 17:25:19
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: agm019656263).
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 agm019656263
data_agm019656263
_cell_length_a 11.48856
_cell_length_b 11.44575
_cell_length_c 11.54815
_cell_angle_alpha 90.17376
_cell_angle_beta 90.15390
_cell_angle_gamma 90.01464
_cell_volume 1518.51388
_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
Y1 Y 0.32364 0.67557 0.32377 1.00000
Y2 Y 0.67727 0.67613 0.67800 1.00000
Y3 Y 0.67683 0.32308 0.32272 1.00000
Y4 Y 0.32331 0.32411 0.67662 1.00000
Y5 Y 0.67655 0.32385 0.67668 1.00000
Y6 Y 0.32390 0.32224 0.32303 1.00000
Y7 Y 0.32384 0.67644 0.67733 1.00000
Y8 Y 0.67677 0.67541 0.32419 1.00000
Al1 Al 0.12874 0.87310 0.36533 1.00000
Al2 Al 0.12683 0.63457 0.12894 1.00000
Al3 Al 0.36410 0.87210 0.12832 1.00000
Al4 Al 0.87187 0.87368 0.63265 1.00000
Al5 Al 0.87368 0.63573 0.87442 1.00000
Al6 Al 0.63743 0.87385 0.87290 1.00000
Al7 Al 0.87324 0.12640 0.36756 1.00000
Al8 Al 0.87387 0.36157 0.12443 1.00000
Al9 Al 0.63721 0.12332 0.12844 1.00000
Al10 Al 0.12849 0.12679 0.63549 1.00000
Al11 Al 0.12518 0.36601 0.87246 1.00000
Al12 Al 0.36773 0.12559 0.87294 1.00000
Al13 Al 0.87363 0.12873 0.63247 1.00000
Al14 Al 0.87352 0.36235 0.87276 1.00000
Al15 Al 0.63159 0.12557 0.87266 1.00000
Al16 Al 0.12727 0.12619 0.36420 1.00000
Al17 Al 0.12706 0.36634 0.12804 1.00000
Al18 Al 0.36359 0.12543 0.12655 1.00000
Al19 Al 0.12886 0.87292 0.63275 1.00000
Al20 Al 0.12606 0.63513 0.87340 1.00000
Al21 Al 0.36349 0.87246 0.87359 1.00000
Al22 Al 0.87203 0.87082 0.37039 1.00000
Al23 Al 0.87445 0.63919 0.12668 1.00000
Al24 Al 0.63356 0.87107 0.12909 1.00000
Al25 Al 0.49984 0.67597 0.11359 1.00000
Al26 Al 0.32490 0.88557 0.50002 1.00000
Al27 Al 0.11323 0.49864 0.32427 1.00000
Al28 Al 0.11487 0.67780 0.50107 1.00000
Al29 Al 0.49997 0.88522 0.32382 1.00000
Al30 Al 0.32286 0.49910 0.11300 1.00000
Al31 Al 0.50037 0.67825 0.88610 1.00000
Al32 Al 0.67573 0.88561 0.50207 1.00000
Al33 Al 0.88528 0.50021 0.68009 1.00000
Al34 Al 0.88598 0.67486 0.50173 1.00000
Al35 Al 0.50172 0.88511 0.67997 1.00000
Al36 Al 0.67896 0.49915 0.88651 1.00000
Al37 Al 0.49997 0.31943 0.11412 1.00000
Al38 Al 0.67804 0.11605 0.50124 1.00000
Al39 Al 0.88383 0.49892 0.31882 1.00000
Al40 Al 0.88613 0.32412 0.49914 1.00000
Al41 Al 0.50078 0.11551 0.32222 1.00000
Al42 Al 0.67997 0.49947 0.11444 1.00000
Al43 Al 0.49977 0.32202 0.88590 1.00000
Al44 Al 0.32250 0.11556 0.50057 1.00000
Al45 Al 0.11504 0.50100 0.67747 1.00000
Al46 Al 0.11558 0.32072 0.49901 1.00000
Al47 Al 0.50096 0.11589 0.67692 1.00000
Al48 Al 0.32117 0.49954 0.88525 1.00000
Al49 Al 0.50062 0.49932 0.50055 1.00000
Al50 Al 0.14848 0.84673 0.99623 1.00000
Al51 Al 0.15613 0.00649 0.15553 1.00000
Al52 Al 0.99809 0.84936 0.16417 1.00000
Al53 Al 0.84695 0.85277 0.99701 1.00000
Si1 Si 0.99942 0.49962 0.00052 1.00000
Si2 Si 0.49993 0.99823 0.00133 1.00000
Si3 Si 0.00135 0.00006 0.50046 1.00000
Si4 Si 0.50000 0.49905 0.25879 1.00000
Si5 Si 0.50058 0.73715 0.50117 1.00000
Si6 Si 0.26147 0.49974 0.50002 1.00000
Si7 Si 0.50039 0.50004 0.74109 1.00000
Si8 Si 0.73880 0.49967 0.50047 1.00000
Si9 Si 0.50049 0.26316 0.50014 1.00000
Si10 Si 0.85110 0.01153 0.83927 1.00000
Si11 Si 0.00024 0.85441 0.83477 1.00000
Si12 Si 0.83625 0.14195 0.00777 1.00000
Si13 Si 0.83900 0.00149 0.16279 1.00000
Si14 Si 0.99271 0.15598 0.15282 1.00000
Si15 Si 0.14754 0.15744 0.99411 1.00000
Si16 Si 0.15462 0.00160 0.83219 1.00000
Si17 Si 0.00850 0.15216 0.83463 1.00000
Os1 Os 0.30405 0.69473 0.99936 1.00000
Os2 Os 0.30798 0.00164 0.30759 1.00000
Os3 Os 0.99959 0.69211 0.30931 1.00000
Os4 Os 0.69582 0.69600 0.99958 1.00000
Os5 Os 0.69690 0.00249 0.69621 1.00000
Os6 Os 0.99939 0.69687 0.69670 1.00000
Os7 Os 0.69716 0.30050 0.00005 1.00000
Os8 Os 0.69409 0.99898 0.30956 1.00000
Os9 Os 0.99842 0.30271 0.30313 1.00000
Os10 Os 0.30119 0.30144 0.99826 1.00000
Os11 Os 0.30832 0.99929 0.69436 1.00000
Os12 Os 0.00139 0.30581 0.69391 1.00000
