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Mg2ZnCu4

Alexandria ALEX

Alex-ID: agm005486208 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
Mg2ZnCu4
Alex-ID
agm005486208
Elements
3
Sites
7
Space group
R-3m (#166)
Crystal system
trigonal
Volume
100.13
ų
Cell a
6.6422
Å
Cell b
6.6422
Å
Cell c
6.6422
Å
α angle
38.09
°
β angle
38.09
°
γ angle
38.09
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg2ZnCu4
Mg
2.00 · 28.6%
Zn
1.00 · 14.3%
Cu
4.00 · 57.1%

Energy & Stability

Energy above hull
0.1373
eV/atom
Formation energy
0.0032
eV/atom
Corrected total energy
-21.0846
eV
Raw total energy
-21.0846
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0705
eV
DOS at Fermi level
2.6179
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_564_spg166

Decomposition

Mg2ZnCu3 Cu

Computed at

2023-03-17 23:29:23.553827

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: agm005486208).

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 agm005486208
data_agm005486208
_cell_length_a     6.64220
_cell_length_b     6.64220
_cell_length_c     6.64220
_cell_angle_alpha  38.09113
_cell_angle_beta   38.09113
_cell_angle_gamma  38.09113
_cell_volume       100.12976
_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 0.72220 0.72220 0.72220 1.00000
  Mg2 Mg 0.27780 0.27780 0.27780 1.00000
  Zn1 Zn 0.00000 0.00000 0.00000 1.00000
  Cu1 Cu 0.86323 0.86323 0.86323 1.00000
  Cu2 Cu 0.13677 0.13677 0.13677 1.00000
  Cu3 Cu 0.56604 0.56604 0.56604 1.00000
  Cu4 Cu 0.43396 0.43396 0.43396 1.00000
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