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MgGa3Cu2

Alexandria ALEX

Alex-ID: agm005669103 · Space group: Immm (#71)

Basic Information

Formula
MgGa3Cu2
Alex-ID
agm005669103
Elements
3
Sites
12
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
194.13
ų
Cell a
3.9759
Å
Cell b
7.6062
Å
Cell c
7.6057
Å
α angle
62.43
°
β angle
74.85
°
γ angle
74.85
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MgGa3Cu2
Mg
2.00 · 16.7%
Ga
6.00 · 50.0%
Cu
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0349
eV/atom
Formation energy
-0.1068
eV/atom
Corrected total energy
-39.2863
eV
Raw total energy
-39.2863
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0412
eV
DOS at Fermi level
2.0328
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_848_spg71

Decomposition

MgGa2Cu Ga2Cu Mg2Ga5Cu6

Computed at

2023-08-22 16:01:08.081539

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: agm005669103).

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 agm005669103
data_agm005669103
_cell_length_a     3.97593
_cell_length_b     7.60617
_cell_length_c     7.60575
_cell_angle_alpha  62.42721
_cell_angle_beta   74.84823
_cell_angle_gamma  74.84909
_cell_volume       194.13182
_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 0.87672 0.12324 0.12331 1.00000
  Mg2 Mg 0.12328 0.87676 0.87669 1.00000
  Ga1 Ga 0.32303 0.47238 0.88157 1.00000
  Ga2 Ga 0.99999 0.34028 0.65974 1.00000
  Ga3 Ga 0.67695 0.11841 0.52769 1.00000
  Ga4 Ga 0.32305 0.88159 0.47231 1.00000
  Ga5 Ga 0.00001 0.65972 0.34026 1.00000
  Ga6 Ga 0.67697 0.52762 0.11843 1.00000
  Cu1 Cu 0.49997 0.15560 0.84447 1.00000
  Cu2 Cu 0.50003 0.84440 0.15553 1.00000
  Cu3 Cu 0.79434 0.70568 0.70563 1.00000
  Cu4 Cu 0.20566 0.29432 0.29437 1.00000
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