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Mg2Ga4Cu3

Alexandria ALEX

Alex-ID: agm003334985 · Space group: Fmmm (#69)

Basic Information

Formula
Mg2Ga4Cu3
Alex-ID
agm003334985
Elements
3
Sites
9
Space group
Fmmm (#69)
Crystal system
orthorhombic
Volume
143.61
ų
Cell a
5.1135
Å
Cell b
5.1135
Å
Cell c
6.7771
Å
α angle
101.35
°
β angle
101.35
°
γ angle
118.57
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg2Ga4Cu3
Mg
2.00 · 22.2%
Ga
4.00 · 44.4%
Cu
3.00 · 33.3%

Energy & Stability

Energy above hull
0.0274
eV/atom
Formation energy
-0.1355
eV/atom
Corrected total energy
-29.0059
eV
Raw total energy
-29.0059
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.5327
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_135_spg69

Decomposition

Mg2GaCu3 MgGa2Cu Mg2Ga5Cu6

Computed at

2022-01-29 20:29:53.979036

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: agm003334985).

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 agm003334985
data_agm003334985
_cell_length_a     5.11353
_cell_length_b     5.11353
_cell_length_c     6.77712
_cell_angle_alpha  101.35341
_cell_angle_beta   101.35341
_cell_angle_gamma  118.56728
_cell_volume       143.61197
_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 0.62060 0.62060 0.24120 1.00000
  Mg2 Mg 0.37940 0.37940 0.75880 1.00000
  Ga1 Ga 0.99181 0.66942 0.66123 1.00000
  Ga2 Ga 0.66942 0.99181 0.66123 1.00000
  Ga3 Ga 0.00819 0.33058 0.33877 1.00000
  Ga4 Ga 0.33058 0.00819 0.33877 1.00000
  Cu1 Cu 0.50000 0.00000 0.00000 1.00000
  Cu2 Cu 0.00000 0.00000 0.00000 1.00000
  Cu3 Cu 0.00000 0.50000 0.00000 1.00000
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