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Mg2Ga2Cu

Alexandria ALEX

Alex-ID: agm003391237 · Space group: Ibam (#72)

Basic Information

Formula
Mg2Ga2Cu
Alex-ID
agm003391237
Elements
3
Sites
10
Space group
Ibam (#72)
Crystal system
orthorhombic
Volume
188.26
ų
Cell a
5.4088
Å
Cell b
5.8831
Å
Cell c
7.1393
Å
α angle
114.33
°
β angle
112.26
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg2Ga2Cu
Mg
4.00 · 40.0%
Ga
4.00 · 40.0%
Cu
2.00 · 20.0%

Energy & Stability

Energy above hull
0.1254
eV/atom
Formation energy
-0.0465
eV/atom
Corrected total energy
-27.2802
eV
Raw total energy
-27.2802
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0120
eV
DOS at Fermi level
3.3669
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_30_spg72

Decomposition

Mg2GaCu3 MgGa2Cu MgGa

Computed at

2022-02-11 03:22:33.660101

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: agm003391237).

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 agm003391237
data_agm003391237
_cell_length_a     5.40876
_cell_length_b     5.88310
_cell_length_c     7.13928
_cell_angle_alpha  114.33200
_cell_angle_beta   112.25955
_cell_angle_gamma  90.00000
_cell_volume       188.25895
_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 0.89653 0.73904 0.79306 1.00000
  Mg2 Mg 0.10347 0.26096 0.20694 1.00000
  Mg3 Mg 0.60347 0.94598 0.20694 1.00000
  Mg4 Mg 0.39653 0.05402 0.79306 1.00000
  Ga1 Ga 0.33661 0.49761 0.67323 1.00000
  Ga2 Ga 0.66339 0.50239 0.32677 1.00000
  Ga3 Ga 0.16339 0.82438 0.32677 1.00000
  Ga4 Ga 0.83661 0.17562 0.67323 1.00000
  Cu1 Cu 0.75000 0.50000 0.00000 1.00000
  Cu2 Cu 0.25000 0.50000 0.00000 1.00000
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