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Mn(AlCu3)2

Alexandria ALEX

Alex-ID: agm005808853 · Space group: C2/c (#15)

Basic Information

Formula
Mn(AlCu3)2
Alex-ID
agm005808853
Elements
3
Sites
18
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
231.29
ų
Cell a
4.4231
Å
Cell b
7.4579
Å
Cell c
7.4579
Å
α angle
71.98
°
β angle
83.01
°
γ angle
83.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mn(AlCu3)2
Mn
2.00 · 11.1%
Al
4.00 · 22.2%
Cu
12.00 · 66.7%

Energy & Stability

Energy above hull
0.1059
eV/atom
Formation energy
-0.0320
eV/atom
Corrected total energy
-83.8174
eV
Raw total energy
-83.8174
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0043
eV
DOS at Fermi level
5.9852
Total magnetisation
7.4983
μB

Additional Information

Prototype ID

AB2C6_645_spg15

Decomposition

Mn2Al AlCu3 Cu

Computed at

2023-07-06 10:08:20.782969

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: agm005808853).

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 agm005808853
data_agm005808853
_cell_length_a     4.42310
_cell_length_b     7.45793
_cell_length_c     7.45793
_cell_angle_alpha  71.97631
_cell_angle_beta   83.01454
_cell_angle_gamma  83.01449
_cell_volume       231.28599
_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 0.25000 0.12572 0.87428 1.00000
  Mn2 Mn 0.75000 0.87428 0.12572 1.00000
  Al1 Al 0.41109 0.53305 0.79518 1.00000
  Al2 Al 0.08891 0.20482 0.46695 1.00000
  Al3 Al 0.58891 0.46695 0.20482 1.00000
  Al4 Al 0.91109 0.79518 0.53305 1.00000
  Cu1 Cu 0.46673 0.67759 0.43550 1.00000
  Cu2 Cu 0.03327 0.56450 0.32241 1.00000
  Cu3 Cu 0.53327 0.32241 0.56450 1.00000
  Cu4 Cu 0.96673 0.43550 0.67759 1.00000
  Cu5 Cu 0.64105 0.10387 0.34401 1.00000
  Cu6 Cu 0.85895 0.65599 0.89613 1.00000
  Cu7 Cu 0.35895 0.89613 0.65599 1.00000
  Cu8 Cu 0.14105 0.34401 0.10387 1.00000
  Cu9 Cu 0.30125 0.76276 0.01338 1.00000
  Cu10 Cu 0.19875 0.98662 0.23724 1.00000
  Cu11 Cu 0.69875 0.23724 0.98662 1.00000
  Cu12 Cu 0.80125 0.01338 0.76276 1.00000
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