Al17(Re2Si)2
Alexandria ALEXAlex-ID: agm005233336 · Space group: Pm-3 (#200)
Basic Information
Formula
Al17(Re2Si)2
Alex-ID
agm005233336
Elements
3
Sites
138
Space group
Pm-3 (#200)
Crystal system
cubic
Volume
2,157.32
ų
Cell a
12.9213
Å
Cell b
12.9213
Å
Cell c
12.9213
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Al17(Re2Si)2
Al
102.00 · 73.9%
Re
24.00 · 17.4%
Si
12.00 · 8.7%
Energy & Stability
Energy above hull
0.0274
eV/atom
Formation energy
-0.2287
eV/atom
Corrected total energy
-777.4414
eV
Raw total energy
-777.4414
eV
Electronic Structure
Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
29.3156
Total magnetisation
0.0000
μB
Additional Information
Prototype ID
A2B4C17_0_spg200
Decomposition
Al6Re Al12Re AlReSi
Computed at
2023-05-18 13:19:06.720242
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: agm005233336).
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 agm005233336
data_agm005233336
_cell_length_a 12.92126
_cell_length_b 12.92126
_cell_length_c 12.92126
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 2157.31929
_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
Al1 Al 0.16459 0.10240 0.00000 1.00000
Al2 Al 0.00000 0.16459 0.10240 1.00000
Al3 Al 0.10240 0.00000 0.16459 1.00000
Al4 Al 0.89760 0.00000 0.16459 1.00000
Al5 Al 0.00000 0.83541 0.89760 1.00000
Al6 Al 0.89760 0.00000 0.83541 1.00000
Al7 Al 0.00000 0.83541 0.10240 1.00000
Al8 Al 0.00000 0.16459 0.89760 1.00000
Al9 Al 0.10240 0.00000 0.83541 1.00000
Al10 Al 0.16459 0.89760 0.00000 1.00000
Al11 Al 0.83541 0.10240 0.00000 1.00000
Al12 Al 0.83541 0.89760 0.00000 1.00000
Al13 Al 0.33192 0.39805 0.50000 1.00000
Al14 Al 0.50000 0.33192 0.39805 1.00000
Al15 Al 0.39805 0.50000 0.33192 1.00000
Al16 Al 0.60195 0.50000 0.33192 1.00000
Al17 Al 0.50000 0.66808 0.60195 1.00000
Al18 Al 0.60195 0.50000 0.66808 1.00000
Al19 Al 0.50000 0.66808 0.39805 1.00000
Al20 Al 0.50000 0.33192 0.60195 1.00000
Al21 Al 0.39805 0.50000 0.66808 1.00000
Al22 Al 0.33192 0.60195 0.50000 1.00000
Al23 Al 0.66808 0.39805 0.50000 1.00000
Al24 Al 0.66808 0.60195 0.50000 1.00000
Al25 Al 0.36526 0.00000 0.00000 1.00000
Al26 Al 0.00000 0.36526 0.00000 1.00000
Al27 Al 0.00000 0.00000 0.36526 1.00000
Al28 Al 0.00000 0.63474 0.00000 1.00000
Al29 Al 0.00000 0.00000 0.63474 1.00000
Al30 Al 0.63474 0.00000 0.00000 1.00000
Al31 Al 0.11137 0.50000 0.50000 1.00000
Al32 Al 0.50000 0.11137 0.50000 1.00000
Al33 Al 0.50000 0.50000 0.11137 1.00000
Al34 Al 0.50000 0.88863 0.50000 1.00000
Al35 Al 0.50000 0.50000 0.88863 1.00000
Al36 Al 0.88863 0.50000 0.50000 1.00000
Al37 Al 0.12125 0.18685 0.30438 1.00000
Al38 Al 0.30438 0.12125 0.18685 1.00000
Al39 Al 0.18685 0.30438 0.12125 1.00000
Al40 Al 0.81315 0.69562 0.12125 1.00000
Al41 Al 0.30438 0.87875 0.81315 1.00000
Al42 Al 0.81315 0.30438 0.87875 1.00000
Al43 Al 0.69562 0.87875 0.18685 1.00000
Al44 Al 0.69562 0.12125 0.81315 1.00000
Al45 Al 0.18685 0.69562 0.87875 1.00000
Al46 Al 0.12125 0.81315 0.69562 1.00000
Al47 Al 0.87875 0.18685 0.69562 1.00000
Al48 Al 0.87875 0.81315 0.30438 1.00000
Al49 Al 0.87875 0.81315 0.69562 1.00000
Al50 Al 0.69562 0.87875 0.81315 1.00000
Al51 Al 0.81315 0.69562 0.87875 1.00000
Al52 Al 0.18685 0.30438 0.87875 1.00000
Al53 Al 0.69562 0.12125 0.18685 1.00000
Al54 Al 0.18685 0.69562 0.12125 1.00000
Al55 Al 0.30438 0.12125 0.81315 1.00000
Al56 Al 0.30438 0.87875 0.18685 1.00000
Al57 Al 0.81315 0.30438 0.12125 1.00000
Al58 Al 0.87875 0.18685 0.30438 1.00000
Al59 Al 0.12125 0.81315 0.30438 1.00000
Al60 Al 0.12125 0.18685 0.69562 1.00000
Al61 Al 0.39120 0.31429 0.19161 1.00000
Al62 Al 0.19161 0.39120 0.31429 1.00000
Al63 Al 0.31429 0.19161 0.39120 1.00000
Al64 Al 0.68571 0.80839 0.39120 1.00000
Al65 Al 0.19161 0.60880 0.68571 1.00000
Al66 Al 0.68571 0.19161 0.60880 1.00000
Al67 Al 0.80839 0.60880 0.31429 1.00000
Al68 Al 0.80839 0.39120 0.68571 1.00000
Al69 Al 0.31429 0.80839 0.60880 1.00000
Al70 Al 0.39120 0.68571 0.80839 1.00000
Al71 Al 0.60880 0.31429 0.80839 1.00000
Al72 Al 0.60880 0.68571 0.19161 1.00000
Al73 Al 0.60880 0.68571 0.80839 1.00000
Al74 Al 0.80839 0.60880 0.68571 1.00000
Al75 Al 0.68571 0.80839 0.60880 1.00000
Al76 Al 0.31429 0.19161 0.60880 1.00000
Al77 Al 0.80839 0.39120 0.31429 1.00000
Al78 Al 0.31429 0.80839 0.39120 1.00000
Al79 Al 0.19161 0.39120 0.68571 1.00000
Al80 Al 0.19161 0.60880 0.31429 1.00000
Al81 Al 0.68571 0.19161 0.39120 1.00000
Al82 Al 0.60880 0.31429 0.19161 1.00000
Al83 Al 0.39120 0.68571 0.19161 1.00000
Al84 Al 0.39120 0.31429 0.80839 1.00000
Al85 Al 0.87113 0.89574 0.50000 1.00000
Al86 Al 0.87113 0.10426 0.50000 1.00000
Al87 Al 0.12887 0.89574 0.50000 1.00000
Al88 Al 0.10426 0.50000 0.87113 1.00000
Al89 Al 0.50000 0.12887 0.89574 1.00000
Al90 Al 0.50000 0.87113 0.10426 1.00000
Al91 Al 0.89574 0.50000 0.87113 1.00000
Al92 Al 0.50000 0.87113 0.89574 1.00000
Al93 Al 0.89574 0.50000 0.12887 1.00000
Al94 Al 0.10426 0.50000 0.12887 1.00000
Al95 Al 0.50000 0.12887 0.10426 1.00000
Al96 Al 0.12887 0.10426 0.50000 1.00000
Al97 Al 0.68646 0.00000 0.50000 1.00000
Al98 Al 0.00000 0.50000 0.68646 1.00000
Al99 Al 0.50000 0.68646 0.00000 1.00000
Al100 Al 0.00000 0.50000 0.31354 1.00000
Al101 Al 0.50000 0.31354 0.00000 1.00000
Al102 Al 0.31354 0.00000 0.50000 1.00000
Re1 Re 0.16545 0.29914 0.50000 1.00000
Re2 Re 0.50000 0.16545 0.29914 1.00000
Re3 Re 0.29914 0.50000 0.16545 1.00000
Re4 Re 0.70086 0.50000 0.16545 1.00000
Re5 Re 0.50000 0.83455 0.70086 1.00000
Re6 Re 0.70086 0.50000 0.83455 1.00000
Re7 Re 0.50000 0.83455 0.29914 1.00000
Re8 Re 0.83455 0.70086 0.50000 1.00000
Re9 Re 0.83455 0.29914 0.50000 1.00000
Re10 Re 0.16545 0.70086 0.50000 1.00000
Re11 Re 0.29914 0.50000 0.83455 1.00000
Re12 Re 0.50000 0.16545 0.70086 1.00000
Re13 Re 0.67351 0.79100 0.00000 1.00000
Re14 Re 0.67351 0.20900 0.00000 1.00000
Re15 Re 0.32649 0.79100 0.00000 1.00000
Re16 Re 0.20900 0.00000 0.67351 1.00000
Re17 Re 0.00000 0.32649 0.79100 1.00000
Re18 Re 0.00000 0.67351 0.20900 1.00000
Re19 Re 0.79100 0.00000 0.67351 1.00000
Re20 Re 0.00000 0.67351 0.79100 1.00000
Re21 Re 0.79100 0.00000 0.32649 1.00000
Re22 Re 0.20900 0.00000 0.32649 1.00000
Re23 Re 0.00000 0.32649 0.20900 1.00000
Re24 Re 0.32649 0.20900 0.00000 1.00000
Si1 Si 0.00000 0.68203 0.40277 1.00000
Si2 Si 0.68203 0.59723 0.00000 1.00000
Si3 Si 0.68203 0.40277 0.00000 1.00000
Si4 Si 0.31797 0.59723 0.00000 1.00000
Si5 Si 0.40277 0.00000 0.68203 1.00000
Si6 Si 0.00000 0.31797 0.59723 1.00000
Si7 Si 0.59723 0.00000 0.68203 1.00000
Si8 Si 0.00000 0.68203 0.59723 1.00000
Si9 Si 0.59723 0.00000 0.31797 1.00000
Si10 Si 0.40277 0.00000 0.31797 1.00000
Si11 Si 0.00000 0.31797 0.40277 1.00000
Si12 Si 0.31797 0.40277 0.00000 1.00000
