Mn5Al31Cu3
Alexandria ALEXAlex-ID: agm005243186 · Space group: Cmcm (#63)
Basic Information
Formula
Mn5Al31Cu3
Alex-ID
agm005243186
Elements
3
Sites
78
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
1,161.78
ų
Cell a
7.6779
Å
Cell b
12.6138
Å
Cell c
12.5953
Å
α angle
90.00
°
β angle
107.75
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Mn5Al31Cu3
Mn
10.00 · 12.8%
Al
62.00 · 79.5%
Cu
6.00 · 7.7%
Energy & Stability
Energy above hull
0.0245
eV/atom
Formation energy
-0.1595
eV/atom
Corrected total energy
-361.3222
eV
Raw total energy
-361.3222
eV
Electronic Structure
Indirect band gap
0.0000
eV
Direct band gap
0.0157
eV
DOS at Fermi level
23.9301
Total magnetisation
1.7798
μB
Additional Information
Prototype ID
A3B5C31_0_spg63
Decomposition
MnAl6 Al2Cu Mn4Al11
Computed at
2024-10-03 23:18:34
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: agm005243186).
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 agm005243186
data_agm005243186
_cell_length_a 7.67788
_cell_length_b 12.61384
_cell_length_c 12.59528
_cell_angle_alpha 90.00000
_cell_angle_beta 107.74564
_cell_angle_gamma 90.00000
_cell_volume 1161.78173
_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
Mn1 Mn 0.35881 0.94520 0.71762 1.00000
Mn2 Mn 0.64119 0.05480 0.28238 1.00000
Mn3 Mn 0.35881 0.55480 0.71762 1.00000
Mn4 Mn 0.64119 0.44520 0.28238 1.00000
Mn5 Mn 0.52097 0.75000 0.42295 1.00000
Mn6 Mn 0.09803 0.25000 0.57705 1.00000
Mn7 Mn 0.47903 0.25000 0.57705 1.00000
Mn8 Mn 0.90197 0.75000 0.42295 1.00000
Mn9 Mn 0.53997 0.75000 0.07993 1.00000
Mn10 Mn 0.46003 0.25000 0.92007 1.00000
Al1 Al 0.36232 0.15027 0.72464 1.00000
Al2 Al 0.63768 0.84973 0.27536 1.00000
Al3 Al 0.36232 0.34973 0.72464 1.00000
Al4 Al 0.63768 0.65027 0.27536 1.00000
Al5 Al 0.26130 0.06428 0.52260 1.00000
Al6 Al 0.73870 0.93572 0.47740 1.00000
Al7 Al 0.26130 0.43572 0.52260 1.00000
Al8 Al 0.73870 0.56428 0.47740 1.00000
Al9 Al 0.45896 0.88430 0.91793 1.00000
Al10 Al 0.54104 0.11570 0.08207 1.00000
Al11 Al 0.45896 0.61570 0.91793 1.00000
Al12 Al 0.54104 0.38430 0.08207 1.00000
Al13 Al 0.01704 0.09609 0.03407 1.00000
Al14 Al 0.98296 0.90391 0.96593 1.00000
Al15 Al 0.01704 0.40391 0.03407 1.00000
Al16 Al 0.98296 0.59609 0.96593 1.00000
Al17 Al 0.74961 0.75000 0.96560 1.00000
Al18 Al 0.78401 0.25000 0.03440 1.00000
Al19 Al 0.25039 0.25000 0.03440 1.00000
Al20 Al 0.21599 0.75000 0.96560 1.00000
Al21 Al 0.91326 0.75000 0.20723 1.00000
Al22 Al 0.70603 0.25000 0.79277 1.00000
Al23 Al 0.08674 0.25000 0.79277 1.00000
Al24 Al 0.29397 0.75000 0.20723 1.00000
Al25 Al 0.80283 0.75000 0.60566 1.00000
Al26 Al 0.19717 0.25000 0.39434 1.00000
Al27 Al 0.20417 0.75000 0.40834 1.00000
Al28 Al 0.79583 0.25000 0.59166 1.00000
Al29 Al 0.36591 0.75000 0.73182 1.00000
Al30 Al 0.63409 0.25000 0.26818 1.00000
Al31 Al 0.26224 0.06971 0.89839 1.00000
Al32 Al 0.36385 0.93029 0.10161 1.00000
Al33 Al 0.26224 0.43029 0.89839 1.00000
Al34 Al 0.36385 0.56971 0.10161 1.00000
Al35 Al 0.73776 0.93029 0.10161 1.00000
Al36 Al 0.63615 0.06971 0.89839 1.00000
Al37 Al 0.73776 0.56971 0.10161 1.00000
Al38 Al 0.63615 0.43029 0.89839 1.00000
Al39 Al 0.97602 0.93418 0.34718 1.00000
Al40 Al 0.62884 0.06582 0.65282 1.00000
Al41 Al 0.97602 0.56582 0.34718 1.00000
Al42 Al 0.62884 0.43418 0.65282 1.00000
Al43 Al 0.02398 0.06582 0.65282 1.00000
Al44 Al 0.37116 0.93418 0.34718 1.00000
Al45 Al 0.02398 0.43418 0.65282 1.00000
Al46 Al 0.37116 0.56582 0.34718 1.00000
Al47 Al 0.09494 0.87159 0.56599 1.00000
Al48 Al 0.52895 0.12841 0.43401 1.00000
Al49 Al 0.09494 0.62841 0.56599 1.00000
Al50 Al 0.52895 0.37159 0.43401 1.00000
Al51 Al 0.90506 0.12841 0.43401 1.00000
Al52 Al 0.47105 0.87159 0.56599 1.00000
Al53 Al 0.90506 0.37159 0.43401 1.00000
Al54 Al 0.47105 0.62841 0.56599 1.00000
Al55 Al 0.90584 0.10859 0.21953 1.00000
Al56 Al 0.68631 0.89141 0.78047 1.00000
Al57 Al 0.90584 0.39141 0.21953 1.00000
Al58 Al 0.68631 0.60859 0.78047 1.00000
Al59 Al 0.09416 0.89141 0.78047 1.00000
Al60 Al 0.31369 0.10859 0.21953 1.00000
Al61 Al 0.09416 0.60859 0.78047 1.00000
Al62 Al 0.31369 0.39141 0.21953 1.00000
Cu1 Cu 0.08699 0.93491 0.17398 1.00000
Cu2 Cu 0.91301 0.06509 0.82602 1.00000
Cu3 Cu 0.08699 0.56509 0.17398 1.00000
Cu4 Cu 0.91301 0.43491 0.82602 1.00000
Cu5 Cu 0.90686 0.75000 0.81371 1.00000
Cu6 Cu 0.09314 0.25000 0.18629 1.00000
