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Mg(ZnCu)2

Alexandria ALEX

Alex-ID: agm005506512 · Space group: Fmmm (#69)

Basic Information

Formula
Mg(ZnCu)2
Alex-ID
agm005506512
Elements
3
Sites
5
Space group
Fmmm (#69)
Crystal system
orthorhombic
Volume
80.60
ų
Cell a
5.6675
Å
Cell b
4.8297
Å
Cell c
4.6295
Å
α angle
73.58
°
β angle
54.83
°
γ angle
51.59
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg(ZnCu)2
Mg
1.00 · 20.0%
Zn
2.00 · 40.0%
Cu
2.00 · 40.0%

Energy & Stability

Energy above hull
0.1217
eV/atom
Formation energy
-0.0093
eV/atom
Corrected total energy
-12.5175
eV
Raw total energy
-12.5175
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1772
eV
DOS at Fermi level
0.8163
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_1362_spg69

Decomposition

MgZnCu Zn8Cu5 Cu

Computed at

2023-03-20 07:18:41.962571

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: agm005506512).

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 agm005506512
data_agm005506512
_cell_length_a     5.66750
_cell_length_b     4.82970
_cell_length_c     4.62952
_cell_angle_alpha  73.58386
_cell_angle_beta   54.82887
_cell_angle_gamma  51.58727
_cell_volume       80.60268
_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 0.00000 0.00000 0.00000 1.00000
  Zn1 Zn 0.25000 0.25000 0.25000 1.00000
  Zn2 Zn 0.75000 0.75000 0.75000 1.00000
  Cu1 Cu 0.65810 0.34190 0.65810 1.00000
  Cu2 Cu 0.34190 0.65810 0.34190 1.00000
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