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Mn4Cu3

Alexandria ALEX

Alex-ID: agm005488114 · Space group: I4/mmm (#139)

Basic Information

Formula
Mn4Cu3
Alex-ID
agm005488114
Elements
2
Sites
7
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
87.92
ų
Cell a
9.7064
Å
Cell b
9.7064
Å
Cell c
9.7064
Å
α angle
161.93
°
β angle
161.93
°
γ angle
25.66
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mn4Cu3
Mn
4.00 · 57.1%
Cu
3.00 · 42.9%

Energy & Stability

Energy above hull
0.1284
eV/atom
Formation energy
0.1284
eV/atom
Corrected total energy
-48.2595
eV
Raw total energy
-48.2595
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0111
eV
DOS at Fermi level
4.0687
Total magnetisation
0.7774
μB

Additional Information

Prototype ID

A3B4_106_spg139

Decomposition

Cu Mn

Computed at

2023-03-18 04:35:04.929627

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: agm005488114).

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 agm005488114
data_agm005488114
_cell_length_a     9.70645
_cell_length_b     9.70645
_cell_length_c     9.70645
_cell_angle_alpha  161.93408
_cell_angle_beta   161.93408
_cell_angle_gamma  25.65721
_cell_volume       87.91778
_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 0.85903 0.85903 0.00000 1.00000
  Mn2 Mn 0.57437 0.57437 0.00000 1.00000
  Mn3 Mn 0.42563 0.42563 0.00000 1.00000
  Mn4 Mn 0.14097 0.14097 0.00000 1.00000
  Cu1 Cu 0.00000 0.00000 0.00000 1.00000
  Cu2 Cu 0.71622 0.71622 0.00000 1.00000
  Cu3 Cu 0.28378 0.28378 0.00000 1.00000
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