Navigation

HEAS Data Platform · Materials Science Database

Mg2Zn3Cu2

Alexandria ALEX

Alex-ID: agm005485208 · Space group: Cmmm (#65)

Alexandria Database API

Basic Information

Formula
Mg2Zn3Cu2
Alex-ID
agm005485208
Elements
3
Sites
7
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
112.24
ų
Cell a
12.4362
Å
Cell b
12.4362
Å
Cell c
3.0340
Å
α angle
90.00
°
β angle
90.00
°
γ angle
166.16
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg2Zn3Cu2
Mg
2.00 · 28.6%
Zn
3.00 · 42.9%
Cu
2.00 · 28.6%

Energy & Stability

Energy above hull
0.1548
eV/atom
Formation energy
-0.0016
eV/atom
Corrected total energy
-15.3547
eV
Raw total energy
-15.3547
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0756
eV
DOS at Fermi level
1.6610
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C3_139_spg65

Decomposition

Zn35Cu17 Mg2Zn3Cu MgZnCu

Computed at

2023-03-17 23:34:45.757137

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: agm005485208).

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 agm005485208
data_agm005485208
_cell_length_a     12.43619
_cell_length_b     12.43619
_cell_length_c     3.03399
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  166.16074
_cell_volume       112.24001
_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 0.30603 0.69397 0.50000 1.00000
  Mg2 Mg 0.69397 0.30603 0.50000 1.00000
  Zn1 Zn 0.43188 0.56812 0.50000 1.00000
  Zn2 Zn 0.56812 0.43188 0.50000 1.00000
  Zn3 Zn 0.00000 0.00000 0.00000 1.00000
  Cu1 Cu 0.12477 0.87523 0.00000 1.00000
  Cu2 Cu 0.87523 0.12477 0.00000 1.00000
Get direct link