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Mn3Cu2

Alexandria ALEX

Alex-ID: agm005505855 · Space group: Fdd2 (#43)

Basic Information

Formula
Mn3Cu2
Alex-ID
agm005505855
Elements
2
Sites
10
Space group
Fdd2 (#43)
Crystal system
orthorhombic
Volume
133.74
ų
Cell a
7.7634
Å
Cell b
6.7869
Å
Cell c
5.0370
Å
α angle
80.60
°
β angle
59.60
°
γ angle
39.80
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mn3Cu2
Mn
6.00 · 60.0%
Cu
4.00 · 40.0%

Energy & Stability

Energy above hull
0.3661
eV/atom
Formation energy
0.3661
eV/atom
Corrected total energy
-67.9957
eV
Raw total energy
-67.9957
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0074
eV
DOS at Fermi level
9.1753
Total magnetisation
21.1389
μB

Additional Information

Prototype ID

A2B3_55_spg43

Decomposition

Cu Mn

Computed at

2023-03-20 07:35:02.841624

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: agm005505855).

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 agm005505855
data_agm005505855
_cell_length_a     7.76337
_cell_length_b     6.78686
_cell_length_c     5.03700
_cell_angle_alpha  80.60316
_cell_angle_beta   59.59681
_cell_angle_gamma  39.80003
_cell_volume       133.73565
_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 0.47543 0.72773 0.45631 1.00000
  Mn2 Mn 0.34053 0.45631 0.72773 1.00000
  Mn3 Mn 0.52227 0.77457 0.90947 1.00000
  Mn4 Mn 0.79369 0.90947 0.77457 1.00000
  Mn5 Mn 0.91659 0.08341 0.08341 1.00000
  Mn6 Mn 0.16659 0.33341 0.33341 1.00000
  Cu1 Cu 0.91214 0.18459 0.54795 1.00000
  Cu2 Cu 0.35532 0.54795 0.18459 1.00000
  Cu3 Cu 0.06541 0.33786 0.89468 1.00000
  Cu4 Cu 0.70205 0.89468 0.33786 1.00000
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