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Mg(Zn2Cu)2

Alexandria ALEX

Alex-ID: agm005486222 · Space group: I4/mmm (#139)

Basic Information

Formula
Mg(Zn2Cu)2
Alex-ID
agm005486222
Elements
3
Sites
7
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
147.63
ų
Cell a
6.0247
Å
Cell b
6.0247
Å
Cell c
6.0247
Å
α angle
99.35
°
β angle
99.35
°
γ angle
132.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg(Zn2Cu)2
Mg
1.00 · 14.3%
Zn
4.00 · 57.1%
Cu
2.00 · 28.6%

Energy & Stability

Energy above hull
0.4420
eV/atom
Formation energy
0.3314
eV/atom
Corrected total energy
-12.7074
eV
Raw total energy
-12.7073
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0104
eV
DOS at Fermi level
3.3208
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_467_spg139

Decomposition

Zn35Cu17 Mg2Zn3Cu MgZnCu

Computed at

2023-03-17 23:45:34.518774

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: agm005486222).

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 agm005486222
data_agm005486222
_cell_length_a     6.02471
_cell_length_b     6.02471
_cell_length_c     6.02471
_cell_angle_alpha  99.34698
_cell_angle_beta   99.34698
_cell_angle_gamma  132.46766
_cell_volume       147.63174
_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 0.50000 0.73044 0.23044 1.00000
  Zn2 Zn 0.50000 0.26956 0.76956 1.00000
  Zn3 Zn 0.73044 0.50000 0.23044 1.00000
  Zn4 Zn 0.26956 0.50000 0.76956 1.00000
  Cu1 Cu 0.25000 0.75000 0.50000 1.00000
  Cu2 Cu 0.75000 0.25000 0.50000 1.00000
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