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Mg(ZnCu2)2

Alexandria ALEX

Alex-ID: agm003214331 · Space group: I4/mcm (#140)

Basic Information

Formula
Mg(ZnCu2)2
Alex-ID
agm003214331
Elements
3
Sites
14
Space group
I4/mcm (#140)
Crystal system
tetragonal
Volume
208.00
ų
Cell a
6.4706
Å
Cell b
6.4706
Å
Cell c
6.4706
Å
α angle
111.19
°
β angle
111.19
°
γ angle
106.08
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg(ZnCu2)2
Cu
8.00 · 57.1%
Mg
2.00 · 14.3%
Zn
4.00 · 28.6%

Energy & Stability

Energy above hull
0.0725
eV/atom
Formation energy
-0.0211
eV/atom
Corrected total energy
-41.8769
eV
Raw total energy
-41.8769
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
2.3250
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_116_spg140

Decomposition

MgZnCu Zn8Cu5 Cu

Computed at

2021-12-05 14:59:58.279987

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: agm003214331).

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 agm003214331
data_agm003214331
_cell_length_a     6.47057
_cell_length_b     6.47057
_cell_length_c     6.47057
_cell_angle_alpha  111.19353
_cell_angle_beta   111.19353
_cell_angle_gamma  106.07898
_cell_volume       208.00340
_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
  Cu1 Cu 0.97900 0.47900 0.79355 1.00000
  Cu2 Cu 0.68545 0.18545 0.20645 1.00000
  Cu3 Cu 0.18545 0.97900 0.50000 1.00000
  Cu4 Cu 0.47900 0.68545 0.50000 1.00000
  Cu5 Cu 0.52100 0.31455 0.50000 1.00000
  Cu6 Cu 0.81455 0.02100 0.50000 1.00000
  Cu7 Cu 0.31455 0.81455 0.79355 1.00000
  Cu8 Cu 0.02100 0.52100 0.20645 1.00000
  Mg1 Mg 0.75000 0.75000 0.00000 1.00000
  Mg2 Mg 0.25000 0.25000 0.00000 1.00000
  Zn1 Zn 0.65230 0.15230 0.80461 1.00000
  Zn2 Zn 0.34770 0.84770 0.19539 1.00000
  Zn3 Zn 0.84770 0.65230 0.50000 1.00000
  Zn4 Zn 0.15230 0.34770 0.50000 1.00000
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