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Mn2Cu

Alexandria ALEX

Alex-ID: agm005509723 · Space group: I4_1/amd (#141)

Basic Information

Formula
Mn2Cu
Alex-ID
agm005509723
Elements
2
Sites
12
Space group
I4_1/amd (#141)
Crystal system
tetragonal
Volume
145.96
ų
Cell a
3.6584
Å
Cell b
3.6584
Å
Cell c
11.2082
Å
α angle
80.61
°
β angle
80.61
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mn2Cu
Mn
8.00 · 66.7%
Cu
4.00 · 33.3%

Energy & Stability

Energy above hull
0.1811
eV/atom
Formation energy
0.1811
eV/atom
Corrected total energy
-87.8237
eV
Raw total energy
-87.8236
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0004
eV
DOS at Fermi level
13.3774
Total magnetisation
3.6674
μB

Additional Information

Prototype ID

AB2_39_spg141

Decomposition

Cu Mn

Computed at

2023-05-15 03:29:21

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: agm005509723).

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 agm005509723
data_agm005509723
_cell_length_a     3.65839
_cell_length_b     3.65839
_cell_length_c     11.20824
_cell_angle_alpha  80.60727
_cell_angle_beta   80.60727
_cell_angle_gamma  90.00000
_cell_volume       145.95857
_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 0.75007 0.75007 0.49986 1.00000
  Mn2 Mn 0.24993 0.24993 0.50014 1.00000
  Mn3 Mn 0.50007 0.00007 0.99986 1.00000
  Mn4 Mn 0.99993 0.49993 0.00014 1.00000
  Mn5 Mn 0.57795 0.57795 0.84411 1.00000
  Mn6 Mn 0.42205 0.42205 0.15589 1.00000
  Mn7 Mn 0.32795 0.82795 0.34411 1.00000
  Mn8 Mn 0.17205 0.67205 0.65589 1.00000
  Cu1 Cu 0.91583 0.91583 0.16834 1.00000
  Cu2 Cu 0.08417 0.08417 0.83166 1.00000
  Cu3 Cu 0.66583 0.16583 0.66834 1.00000
  Cu4 Cu 0.83417 0.33417 0.33166 1.00000
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