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Mg2ZnCu2

Alexandria ALEX

Alex-ID: agm005506529 · Space group: Cmmm (#65)

Alexandria Database API

Basic Information

Formula
Mg2ZnCu2
Alex-ID
agm005506529
Elements
3
Sites
5
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
90.93
ų
Cell a
4.0653
Å
Cell b
4.0653
Å
Cell c
5.9909
Å
α angle
90.00
°
β angle
90.00
°
γ angle
113.30
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg2ZnCu2
Mg
2.00 · 40.0%
Zn
1.00 · 20.0%
Cu
2.00 · 40.0%

Energy & Stability

Energy above hull
0.2745
eV/atom
Formation energy
0.1199
eV/atom
Corrected total energy
-12.1877
eV
Raw total energy
-12.1877
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0108
eV
DOS at Fermi level
1.4211
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_1854_spg65

Decomposition

Mg2ZnCu3 MgZnCu Mg2Cu

Computed at

2023-03-20 07:02:42.039071

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: agm005506529).

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 agm005506529
data_agm005506529
_cell_length_a     4.06533
_cell_length_b     4.06533
_cell_length_c     5.99093
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  113.30390
_cell_volume       90.93410
_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 0.50000 0.50000 0.24365 1.00000
  Mg2 Mg 0.50000 0.50000 0.75635 1.00000
  Zn1 Zn 0.00000 0.00000 0.50000 1.00000
  Cu1 Cu 0.17213 0.82787 0.00000 1.00000
  Cu2 Cu 0.82787 0.17213 0.00000 1.00000
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