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Mn2Al3Cu

Alexandria ALEX

Alex-ID: agm005779533 · Space group: Cmmm (#65)

Basic Information

Formula
Mn2Al3Cu
Alex-ID
agm005779533
Elements
3
Sites
12
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
157.43
ų
Cell a
2.8621
Å
Cell b
4.2714
Å
Cell c
12.8780
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mn2Al3Cu
Mn
4.00 · 33.3%
Al
6.00 · 50.0%
Cu
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0347
eV/atom
Formation energy
-0.2091
eV/atom
Corrected total energy
-69.9805
eV
Raw total energy
-69.9805
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0161
eV
DOS at Fermi level
9.3732
Total magnetisation
8.7238
μB

Additional Information

Prototype ID

AB2C3_855_spg65

Decomposition

MnAl MnAl2Cu

Computed at

2023-08-07 03:28:09.500692

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: agm005779533).

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
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm005779533
data_agm005779533
_cell_length_a     2.86207
_cell_length_b     4.27137
_cell_length_c     12.87798
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       157.43286
_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 0.00003 0.00000 0.66933 1.00000
  Mn2 Mn 0.00003 1.00000 0.33067 1.00000
  Mn3 Mn 0.99997 0.50000 0.16933 1.00000
  Mn4 Mn 0.99997 0.50000 0.83067 1.00000
  Al1 Al 0.50001 0.50000 0.66560 1.00000
  Al2 Al 0.49973 0.00000 0.50000 1.00000
  Al3 Al 0.50001 0.50000 0.33440 1.00000
  Al4 Al 0.49999 0.00000 0.16560 1.00000
  Al5 Al 0.50027 0.50000 0.00000 1.00000
  Al6 Al 0.49999 1.00000 0.83440 1.00000
  Cu1 Cu 0.99978 0.50000 0.50000 1.00000
  Cu2 Cu 0.00022 0.00000 0.00000 1.00000
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