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Mg2Cu

Alexandria ALEX

Alex-ID: agm005459502 · Space group: I4_1/amd (#141)

Basic Information

Formula
Mg2Cu
Alex-ID
agm005459502
Elements
2
Sites
6
Space group
I4_1/amd (#141)
Crystal system
tetragonal
Volume
114.28
ų
Cell a
12.4764
Å
Cell b
12.4764
Å
Cell c
12.4764
Å
α angle
165.96
°
β angle
165.96
°
γ angle
19.91
°

Composition

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

Energy & Stability

Energy above hull
0.1374
eV/atom
Formation energy
0.0314
eV/atom
Corrected total energy
-14.5100
eV
Raw total energy
-14.5100
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0073
eV
DOS at Fermi level
2.0397
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2_62_spg141

Decomposition

Mg2Cu

Computed at

2023-03-22 21:23:13.451300

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: agm005459502).

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 agm005459502
data_agm005459502
_cell_length_a     12.47637
_cell_length_b     12.47637
_cell_length_c     12.47637
_cell_angle_alpha  165.96048
_cell_angle_beta   165.96048
_cell_angle_gamma  19.90520
_cell_volume       114.27840
_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 0.43170 0.43170 0.00000 1.00000
  Mg2 Mg 0.56830 0.56830 0.00000 1.00000
  Mg3 Mg 0.18170 0.68170 0.50000 1.00000
  Mg4 Mg 0.31830 0.81830 0.50000 1.00000
  Cu1 Cu 0.75000 0.25000 0.50000 1.00000
  Cu2 Cu 0.00000 0.00000 0.00000 1.00000
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