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MnCu3

Alexandria ALEX

Alex-ID: agm005497430 · Space group: Pm-3n (#223)

Basic Information

Formula
MnCu3
Alex-ID
agm005497430
Elements
2
Sites
8
Space group
Pm-3n (#223)
Crystal system
cubic
Volume
101.88
ų
Cell a
4.6705
Å
Cell b
4.6705
Å
Cell c
4.6705
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MnCu3
Mn
2.00 · 25.0%
Cu
6.00 · 75.0%

Energy & Stability

Energy above hull
0.1592
eV/atom
Formation energy
0.1592
eV/atom
Corrected total energy
-42.0256
eV
Raw total energy
-42.0256
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.1806
Total magnetisation
7.9918
μB

Additional Information

Prototype ID

AB3_16_spg223

Decomposition

Cu Mn

Computed at

2023-03-19 02:10:37.846233

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: agm005497430).

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 agm005497430
data_agm005497430
_cell_length_a     4.67054
_cell_length_b     4.67054
_cell_length_c     4.67054
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       101.88303
_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 0.00000 0.00000 0.00000 1.00000
  Mn2 Mn 0.50000 0.50000 0.50000 1.00000
  Cu1 Cu 0.00000 0.25000 0.50000 1.00000
  Cu2 Cu 0.00000 0.75000 0.50000 1.00000
  Cu3 Cu 0.25000 0.50000 0.00000 1.00000
  Cu4 Cu 0.50000 0.00000 0.25000 1.00000
  Cu5 Cu 0.50000 0.00000 0.75000 1.00000
  Cu6 Cu 0.75000 0.50000 0.00000 1.00000
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