Navigation

HEAS Data Platform · Materials Science Database

Mg2Zn3Cu

Alexandria ALEX

Alex-ID: agm003201085 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
Mg2Zn3Cu
Alex-ID
agm003201085
Elements
3
Sites
6
Space group
R-3m (#166)
Crystal system
trigonal
Volume
95.94
ų
Cell a
5.1371
Å
Cell b
5.1371
Å
Cell c
5.1371
Å
α angle
60.04
°
β angle
60.04
°
γ angle
60.04
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg2Zn3Cu
Cu
1.00 · 16.7%
Mg
2.00 · 33.3%
Zn
3.00 · 50.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.1578
eV/atom
Corrected total energy
-12.1307
eV
Raw total energy
-12.1307
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.2533
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_8_spg166

Decomposition

Mg2Zn3Cu

Computed at

2021-12-03 02:35:00.565063

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: agm003201085).

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 agm003201085
data_agm003201085
_cell_length_a     5.13708
_cell_length_b     5.13708
_cell_length_c     5.13708
_cell_angle_alpha  60.03898
_cell_angle_beta   60.03898
_cell_angle_gamma  60.03898
_cell_volume       95.94419
_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 0.50000 0.50000 0.50000 1.00000
  Mg1 Mg 0.87345 0.87345 0.87345 1.00000
  Mg2 Mg 0.12655 0.12655 0.12655 1.00000
  Zn1 Zn 0.00000 0.50000 0.50000 1.00000
  Zn2 Zn 0.50000 0.50000 0.00000 1.00000
  Zn3 Zn 0.50000 0.00000 0.50000 1.00000
Get direct link