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MgCu

Alexandria ALEX

Alex-ID: agm003230232 · Space group: Pbcm (#57)

Alexandria Database API

Basic Information

Formula
MgCu
Alex-ID
agm003230232
Elements
2
Sites
24
Space group
Pbcm (#57)
Crystal system
orthorhombic
Volume
388.43
ų
Cell a
5.3761
Å
Cell b
7.9485
Å
Cell c
9.0899
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MgCu
Cu
12.00 · 50.0%
Mg
12.00 · 50.0%

Energy & Stability

Energy above hull
0.0901
eV/atom
Formation energy
-0.0142
eV/atom
Corrected total energy
-69.3961
eV
Raw total energy
-69.3961
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0269
eV
DOS at Fermi level
6.9048
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB_6_spg57

Decomposition

MgCu2 Mg2Cu

Computed at

2021-12-11 03:06:46.242905

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: agm003230232).

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 agm003230232
data_agm003230232
_cell_length_a     5.37612
_cell_length_b     7.94853
_cell_length_c     9.08989
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       388.43139
_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 0.25000 0.12847 0.13300 1.00000
  Cu2 Cu 0.75000 0.87153 0.86700 1.00000
  Cu3 Cu 0.25000 0.62847 0.86700 1.00000
  Cu4 Cu 0.75000 0.37153 0.13300 1.00000
  Cu5 Cu 0.25000 0.54707 0.42252 1.00000
  Cu6 Cu 0.75000 0.45293 0.57748 1.00000
  Cu7 Cu 0.25000 0.04707 0.57748 1.00000
  Cu8 Cu 0.75000 0.95293 0.42252 1.00000
  Cu9 Cu 0.00000 0.75000 0.07596 1.00000
  Cu10 Cu 0.50000 0.25000 0.92404 1.00000
  Cu11 Cu 0.00000 0.25000 0.92404 1.00000
  Cu12 Cu 0.50000 0.75000 0.07596 1.00000
  Mg1 Mg 0.25000 0.46296 0.12618 1.00000
  Mg2 Mg 0.75000 0.53704 0.87382 1.00000
  Mg3 Mg 0.25000 0.96296 0.87382 1.00000
  Mg4 Mg 0.75000 0.03704 0.12618 1.00000
  Mg5 Mg 0.25000 0.87166 0.32077 1.00000
  Mg6 Mg 0.75000 0.12834 0.67923 1.00000
  Mg7 Mg 0.25000 0.37166 0.67923 1.00000
  Mg8 Mg 0.75000 0.62834 0.32077 1.00000
  Mg9 Mg 0.00000 0.75000 0.62108 1.00000
  Mg10 Mg 0.50000 0.25000 0.37892 1.00000
  Mg11 Mg 0.00000 0.25000 0.37892 1.00000
  Mg12 Mg 0.50000 0.75000 0.62108 1.00000
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