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MgZn2Cu

Alexandria ALEX

Alex-ID: agm002851908 · Space group: I-42d (#122)

Alexandria Database API

Basic Information

Formula
MgZn2Cu
Alex-ID
agm002851908
Elements
3
Sites
8
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
139.87
ų
Cell a
7.3501
Å
Cell b
7.3501
Å
Cell c
5.8065
Å
α angle
50.73
°
β angle
50.73
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MgZn2Cu
Zn
4.00 · 50.0%
Mg
2.00 · 25.0%
Cu
2.00 · 25.0%

Energy & Stability

Energy above hull
0.2909
eV/atom
Formation energy
0.1501
eV/atom
Corrected total energy
-15.4210
eV
Raw total energy
-15.4210
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
2.6856
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_185_spg122

Decomposition

Zn35Cu17 Mg2Zn3Cu MgZnCu

Computed at

2016-12-13 22:09:04

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: agm002851908).

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 agm002851908
data_agm002851908
_cell_length_a     7.35008
_cell_length_b     7.35008
_cell_length_c     5.80645
_cell_angle_alpha  50.73388
_cell_angle_beta   50.73388
_cell_angle_gamma  90.00000
_cell_volume       139.86884
_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
  Zn1 Zn 0.67177 0.12500 0.25000 1.00000
  Zn2 Zn 0.07823 0.62500 0.25000 1.00000
  Zn3 Zn 0.37500 0.32823 0.75000 1.00000
  Zn4 Zn 0.87500 0.92177 0.75000 1.00000
  Mg1 Mg 0.50000 0.50000 0.00000 1.00000
  Mg2 Mg 0.25000 0.75000 0.50000 1.00000
  Cu1 Cu 0.00000 0.00000 0.00000 1.00000
  Cu2 Cu 0.75000 0.25000 0.50000 1.00000
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