Al21Pt5
Alexandria ALEXAlex-ID: agm005263846 · Space group: F-43m (#216)
Basic Information
Formula
Al21Pt5
Alex-ID
agm005263846
Elements
2
Sites
104
Space group
F-43m (#216)
Crystal system
cubic
Volume
1,703.20
ų
Cell a
13.4048
Å
Cell b
13.4048
Å
Cell c
13.4048
Å
α angle
60.00
°
β angle
60.00
°
γ angle
60.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Al21Pt5
Al
84.00 · 80.8%
Pt
20.00 · 19.2%
Energy & Stability
Energy above hull
0.2481
eV/atom
Formation energy
-0.2762
eV/atom
Corrected total energy
-465.1070
eV
Raw total energy
-465.1070
eV
Electronic Structure
Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
36.4542
Total magnetisation
0.0000
μB
Additional Information
Prototype ID
A5B21_0_spg216
Decomposition
Al21Pt8 Al
Computed at
2023-05-18 14:20:18.956612
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: agm005263846).
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 agm005263846
data_agm005263846
_cell_length_a 13.40479
_cell_length_b 13.40479
_cell_length_c 13.40479
_cell_angle_alpha 60.00000
_cell_angle_beta 60.00000
_cell_angle_gamma 60.00000
_cell_volume 1703.19686
_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 0.96711 0.96711 0.73731 1.00000
Al2 Al 0.96711 0.96711 0.32847 1.00000
Al3 Al 0.32847 0.73731 0.96711 1.00000
Al4 Al 0.32847 0.96711 0.73731 1.00000
Al5 Al 0.73731 0.32847 0.96711 1.00000
Al6 Al 0.73731 0.96711 0.32847 1.00000
Al7 Al 0.96711 0.32847 0.96711 1.00000
Al8 Al 0.96711 0.73731 0.96711 1.00000
Al9 Al 0.96711 0.32847 0.73731 1.00000
Al10 Al 0.73731 0.96711 0.96711 1.00000
Al11 Al 0.32847 0.96711 0.96711 1.00000
Al12 Al 0.96711 0.73731 0.32847 1.00000
Al13 Al 0.09185 0.09185 0.72446 1.00000
Al14 Al 0.09185 0.09185 0.09185 1.00000
Al15 Al 0.09185 0.72446 0.09185 1.00000
Al16 Al 0.72446 0.09185 0.09185 1.00000
Al17 Al 0.44455 0.44455 0.66636 1.00000
Al18 Al 0.44455 0.44455 0.44455 1.00000
Al19 Al 0.44455 0.66636 0.44455 1.00000
Al20 Al 0.66636 0.44455 0.44455 1.00000
Al21 Al 0.17694 0.17694 0.46919 1.00000
Al22 Al 0.17694 0.17694 0.17694 1.00000
Al23 Al 0.17694 0.46919 0.17694 1.00000
Al24 Al 0.46919 0.17694 0.17694 1.00000
Al25 Al 0.71897 0.71897 0.07169 1.00000
Al26 Al 0.71897 0.71897 0.49037 1.00000
Al27 Al 0.49037 0.07169 0.71897 1.00000
Al28 Al 0.49037 0.71897 0.07169 1.00000
Al29 Al 0.07169 0.49037 0.71897 1.00000
Al30 Al 0.07169 0.71897 0.49037 1.00000
Al31 Al 0.71897 0.49037 0.71897 1.00000
Al32 Al 0.71897 0.07169 0.71897 1.00000
Al33 Al 0.71897 0.49037 0.07169 1.00000
Al34 Al 0.07169 0.71897 0.71897 1.00000
Al35 Al 0.49037 0.71897 0.71897 1.00000
Al36 Al 0.71897 0.07169 0.49037 1.00000
Al37 Al 0.32935 0.32935 0.01196 1.00000
Al38 Al 0.32935 0.32935 0.32935 1.00000
Al39 Al 0.32935 0.01196 0.32935 1.00000
Al40 Al 0.01196 0.32935 0.32935 1.00000
Al41 Al 0.48004 0.48004 0.20499 1.00000
Al42 Al 0.48004 0.48004 0.83493 1.00000
Al43 Al 0.83493 0.20499 0.48004 1.00000
Al44 Al 0.83493 0.48004 0.20499 1.00000
Al45 Al 0.20499 0.83493 0.48004 1.00000
Al46 Al 0.20499 0.48004 0.83493 1.00000
Al47 Al 0.48004 0.83493 0.48004 1.00000
Al48 Al 0.48004 0.20499 0.48004 1.00000
Al49 Al 0.48004 0.83493 0.20499 1.00000
Al50 Al 0.20499 0.48004 0.48004 1.00000
Al51 Al 0.83493 0.48004 0.48004 1.00000
Al52 Al 0.48004 0.20499 0.83493 1.00000
Al53 Al 0.70084 0.70084 0.89747 1.00000
Al54 Al 0.70084 0.70084 0.70084 1.00000
Al55 Al 0.70084 0.89747 0.70084 1.00000
Al56 Al 0.89747 0.70084 0.70084 1.00000
Al57 Al 0.95127 0.95127 0.14619 1.00000
Al58 Al 0.95127 0.95127 0.95127 1.00000
Al59 Al 0.95127 0.14619 0.95127 1.00000
Al60 Al 0.14619 0.95127 0.95127 1.00000
Al61 Al 0.31392 0.68608 0.31392 1.00000
Al62 Al 0.68608 0.31392 0.68608 1.00000
Al63 Al 0.68608 0.31392 0.31392 1.00000
Al64 Al 0.31392 0.68608 0.68608 1.00000
Al65 Al 0.68608 0.68608 0.31392 1.00000
Al66 Al 0.31392 0.31392 0.68608 1.00000
Al67 Al 0.23524 0.23524 0.59707 1.00000
Al68 Al 0.23524 0.23524 0.93244 1.00000
Al69 Al 0.93244 0.59707 0.23524 1.00000
Al70 Al 0.93244 0.23524 0.59707 1.00000
Al71 Al 0.59707 0.93244 0.23524 1.00000
Al72 Al 0.59707 0.23524 0.93244 1.00000
Al73 Al 0.23524 0.93244 0.23524 1.00000
Al74 Al 0.23524 0.59707 0.23524 1.00000
Al75 Al 0.23524 0.93244 0.59707 1.00000
Al76 Al 0.59707 0.23524 0.23524 1.00000
Al77 Al 0.93244 0.23524 0.23524 1.00000
Al78 Al 0.23524 0.59707 0.93244 1.00000
Al79 Al 0.55377 0.94623 0.55377 1.00000
Al80 Al 0.94623 0.55377 0.94623 1.00000
Al81 Al 0.94623 0.55377 0.55377 1.00000
Al82 Al 0.55377 0.94623 0.94623 1.00000
Al83 Al 0.94623 0.94623 0.55377 1.00000
Al84 Al 0.55377 0.55377 0.94623 1.00000
Pt1 Pt 0.57825 0.57825 0.26525 1.00000
Pt2 Pt 0.57825 0.57825 0.57825 1.00000
Pt3 Pt 0.57825 0.26525 0.57825 1.00000
Pt4 Pt 0.26525 0.57825 0.57825 1.00000
Pt5 Pt 0.83099 0.83099 0.50704 1.00000
Pt6 Pt 0.83099 0.83099 0.83099 1.00000
Pt7 Pt 0.83099 0.50704 0.83099 1.00000
Pt8 Pt 0.50704 0.83099 0.83099 1.00000
Pt9 Pt 0.83461 0.16539 0.83461 1.00000
Pt10 Pt 0.16539 0.83461 0.16539 1.00000
Pt11 Pt 0.16539 0.83461 0.83461 1.00000
Pt12 Pt 0.83461 0.16539 0.16539 1.00000
Pt13 Pt 0.16539 0.16539 0.83461 1.00000
Pt14 Pt 0.83461 0.83461 0.16539 1.00000
Pt15 Pt 0.40983 0.09017 0.40983 1.00000
Pt16 Pt 0.09017 0.40983 0.09017 1.00000
Pt17 Pt 0.09017 0.40983 0.40983 1.00000
Pt18 Pt 0.40983 0.09017 0.09017 1.00000
Pt19 Pt 0.09017 0.09017 0.40983 1.00000
Pt20 Pt 0.40983 0.40983 0.09017 1.00000
