Mg23Al30
Alexandria ALEXAlex-ID: agm006227364 · Space group: R-3 (#148)
Basic Information
Formula
Mg23Al30
Alex-ID
agm006227364
Elements
2
Sites
53
Space group
R-3 (#148)
Crystal system
trigonal
Volume
1,023.28
ų
Cell a
10.3232
Å
Cell b
10.3232
Å
Cell c
10.3232
Å
α angle
76.68
°
β angle
76.68
°
γ angle
76.68
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Mg23Al30
Mg
23.00 · 43.4%
Al
30.00 · 56.6%
Energy & Stability
Energy above hull
0.0062
eV/atom
Formation energy
-0.0220
eV/atom
Corrected total energy
-150.2073
eV
Raw total energy
-150.2073
eV
Electronic Structure
Indirect band gap
0.0000
eV
Direct band gap
0.0039
eV
DOS at Fermi level
19.9137
Total magnetisation
0.0000
μB
Additional Information
Prototype ID
A23B30_0_spg148
Decomposition
Mg6Al7 MgAl19
Computed at
2024-11-01 21:54:23
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: agm006227364).
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 agm006227364
data_agm006227364
_cell_length_a 10.32322
_cell_length_b 10.32322
_cell_length_c 10.32322
_cell_angle_alpha 76.67690
_cell_angle_beta 76.67690
_cell_angle_gamma 76.67691
_cell_volume 1023.28090
_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
Mg1 Mg 0.43044 0.80863 0.38243 1.00000
Mg2 Mg 0.80863 0.38243 0.43044 1.00000
Mg3 Mg 0.38243 0.43044 0.80863 1.00000
Mg4 Mg 0.56956 0.19137 0.61757 1.00000
Mg5 Mg 0.19137 0.61757 0.56956 1.00000
Mg6 Mg 0.61757 0.56956 0.19137 1.00000
Mg7 Mg 0.65164 0.94288 0.45117 1.00000
Mg8 Mg 0.94288 0.45117 0.65164 1.00000
Mg9 Mg 0.45117 0.65164 0.94288 1.00000
Mg10 Mg 0.34836 0.05712 0.54883 1.00000
Mg11 Mg 0.05712 0.54883 0.34836 1.00000
Mg12 Mg 0.54883 0.34836 0.05712 1.00000
Mg13 Mg 0.90522 0.08226 0.38665 1.00000
Mg14 Mg 0.08226 0.38665 0.90522 1.00000
Mg15 Mg 0.38665 0.90522 0.08226 1.00000
Mg16 Mg 0.09478 0.91774 0.61335 1.00000
Mg17 Mg 0.91774 0.61335 0.09478 1.00000
Mg18 Mg 0.61335 0.09478 0.91774 1.00000
Mg19 Mg 0.07779 0.07779 0.07779 1.00000
Mg20 Mg 0.92221 0.92221 0.92221 1.00000
Mg21 Mg 0.33706 0.33706 0.33706 1.00000
Mg22 Mg 0.66294 0.66294 0.66294 1.00000
Mg23 Mg 0.50000 0.50000 0.50000 1.00000
Al1 Al 0.08559 0.24068 0.49112 1.00000
Al2 Al 0.74136 0.66994 0.37458 1.00000
Al3 Al 0.37458 0.74136 0.66994 1.00000
Al4 Al 0.66994 0.37458 0.74136 1.00000
Al5 Al 0.25864 0.33006 0.62542 1.00000
Al6 Al 0.62542 0.25864 0.33006 1.00000
Al7 Al 0.33006 0.62542 0.25864 1.00000
Al8 Al 0.24068 0.49112 0.08559 1.00000
Al9 Al 0.49112 0.08559 0.24068 1.00000
Al10 Al 0.91441 0.75932 0.50888 1.00000
Al11 Al 0.75932 0.50888 0.91441 1.00000
Al12 Al 0.50888 0.91441 0.75932 1.00000
Al13 Al 0.21902 0.06993 0.31775 1.00000
Al14 Al 0.06993 0.31775 0.21902 1.00000
Al15 Al 0.31775 0.21902 0.06993 1.00000
Al16 Al 0.78098 0.93007 0.68225 1.00000
Al17 Al 0.93007 0.68225 0.78098 1.00000
Al18 Al 0.68225 0.78098 0.93007 1.00000
Al19 Al 0.14020 0.83793 0.33571 1.00000
Al20 Al 0.83793 0.33571 0.14020 1.00000
Al21 Al 0.33571 0.14020 0.83793 1.00000
Al22 Al 0.85980 0.16207 0.66429 1.00000
Al23 Al 0.16207 0.66429 0.85980 1.00000
Al24 Al 0.66429 0.85980 0.16207 1.00000
Al25 Al 0.14968 0.76434 0.09189 1.00000
Al26 Al 0.76434 0.09189 0.14968 1.00000
Al27 Al 0.09189 0.14968 0.76434 1.00000
Al28 Al 0.85032 0.23566 0.90811 1.00000
Al29 Al 0.23566 0.90811 0.85032 1.00000
Al30 Al 0.90811 0.85032 0.23566 1.00000
