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Mg2Cu

Alexandria ALEX

Alex-ID: agm005459501 · Space group: Fd-3m (#227)

Alexandria Database API

Basic Information

Formula
Mg2Cu
Alex-ID
agm005459501
Elements
2
Sites
6
Space group
Fd-3m (#227)
Crystal system
cubic
Volume
117.44
ų
Cell a
5.4968
Å
Cell b
5.4968
Å
Cell c
5.4968
Å
α angle
60.00
°
β angle
60.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg2Cu
Mg
4.00 · 66.7%
Cu
2.00 · 33.3%

Energy & Stability

Energy above hull
0.5169
eV/atom
Formation energy
0.4109
eV/atom
Corrected total energy
-12.2328
eV
Raw total energy
-12.2328
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.8312
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2_1_spg227

Decomposition

Mg2Cu

Computed at

2023-03-21 10:55:12.638592

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: agm005459501).

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 agm005459501
data_agm005459501
_cell_length_a     5.49683
_cell_length_b     5.49683
_cell_length_c     5.49683
_cell_angle_alpha  60.00000
_cell_angle_beta   60.00000
_cell_angle_gamma  60.00000
_cell_volume       117.44181
_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 0.12500 0.62500 0.12500 1.00000
  Mg2 Mg 0.12500 0.12500 0.62500 1.00000
  Mg3 Mg 0.62500 0.12500 0.12500 1.00000
  Mg4 Mg 0.12500 0.12500 0.12500 1.00000
  Cu1 Cu 0.75000 0.75000 0.75000 1.00000
  Cu2 Cu 0.50000 0.50000 0.50000 1.00000
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