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MgCu2

Alexandria ALEX

Alex-ID: agm005459491 · Space group: I4_1/amd (#141)

Basic Information

Formula
MgCu2
Alex-ID
agm005459491
Elements
2
Sites
6
Space group
I4_1/amd (#141)
Crystal system
tetragonal
Volume
96.52
ų
Cell a
8.2454
Å
Cell b
8.2454
Å
Cell c
8.2454
Å
α angle
155.47
°
β angle
155.47
°
γ angle
34.97
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MgCu2
Mg
2.00 · 33.3%
Cu
4.00 · 66.7%

Energy & Stability

Energy above hull
0.2384
eV/atom
Formation energy
0.1358
eV/atom
Corrected total energy
-19.0139
eV
Raw total energy
-19.0139
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0357
eV
DOS at Fermi level
2.2700
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2_49_spg141

Decomposition

MgCu2

Computed at

2023-03-21 12:17:48.797974

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: agm005459491).

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 agm005459491
data_agm005459491
_cell_length_a     8.24542
_cell_length_b     8.24542
_cell_length_c     8.24542
_cell_angle_alpha  155.46990
_cell_angle_beta   155.46990
_cell_angle_gamma  34.96657
_cell_volume       96.51770
_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 0.75000 0.25000 0.50000 1.00000
  Mg2 Mg 0.00000 0.00000 0.00000 1.00000
  Cu1 Cu 0.42412 0.42412 0.00000 1.00000
  Cu2 Cu 0.57588 0.57588 0.00000 1.00000
  Cu3 Cu 0.17412 0.67412 0.50000 1.00000
  Cu4 Cu 0.32588 0.82588 0.50000 1.00000
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