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MgCu3

Alexandria ALEX

Alex-ID: agm005542893 · Space group: Fmmm (#69)

Basic Information

Formula
MgCu3
Alex-ID
agm005542893
Elements
2
Sites
8
Space group
Fmmm (#69)
Crystal system
orthorhombic
Volume
107.75
ų
Cell a
4.6256
Å
Cell b
4.6256
Å
Cell c
5.9846
Å
α angle
75.38
°
β angle
75.38
°
γ angle
110.28
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MgCu3
Mg
2.00 · 25.0%
Cu
6.00 · 75.0%

Energy & Stability

Energy above hull
0.0820
eV/atom
Formation energy
0.0050
eV/atom
Corrected total energy
-28.1087
eV
Raw total energy
-28.1087
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0485
eV
DOS at Fermi level
2.2680
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3_135_spg15

Decomposition

MgCu2 Cu

Computed at

2023-05-28 17:48:27.671121

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: agm005542893).

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 agm005542893
data_agm005542893
_cell_length_a     4.62558
_cell_length_b     4.62558
_cell_length_c     5.98461
_cell_angle_alpha  75.37519
_cell_angle_beta   75.37518
_cell_angle_gamma  110.28292
_cell_volume       107.75176
_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
  Mg1 Mg 0.36511 0.36511 0.26978 1.00000
  Mg2 Mg 0.63489 0.63489 0.73022 1.00000
  Cu1 Cu 0.50000 0.00000 0.00000 1.00000
  Cu2 Cu 0.00000 0.50000 0.00000 1.00000
  Cu3 Cu 0.75000 0.25000 0.50000 1.00000
  Cu4 Cu 0.25000 0.75000 0.50000 1.00000
  Cu5 Cu 0.11663 0.11663 0.76675 1.00000
  Cu6 Cu 0.88337 0.88337 0.23325 1.00000
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