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Mg2GaCu3

Alexandria ALEX

Alex-ID: agm035355237 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
Mg2GaCu3
Alex-ID
agm035355237
Elements
3
Sites
6
Space group
R-3m (#166)
Crystal system
trigonal
Volume
90.10
ų
Cell a
5.0111
Å
Cell b
5.0111
Å
Cell c
5.0111
Å
α angle
60.56
°
β angle
60.56
°
γ angle
60.56
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg2GaCu3
Mg
2.00 · 33.3%
Ga
1.00 · 16.7%
Cu
3.00 · 50.0%

Energy & Stability

Energy above hull
0.0225
eV/atom
Formation energy
-0.1870
eV/atom
Corrected total energy
-19.8206
eV
Raw total energy
-19.8206
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0845
eV
DOS at Fermi level
2.8748
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_8_spg166

Decomposition

Mg2GaCu3

Computed at

2024-09-14 00:55:09.445869

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: agm035355237).

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 agm035355237
data_agm035355237
_cell_length_a     5.01105
_cell_length_b     5.01105
_cell_length_c     5.01105
_cell_angle_alpha  60.56032
_cell_angle_beta   60.56032
_cell_angle_gamma  60.56032
_cell_volume       90.10204
_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 0.62386 0.62386 0.62386 1.00000
  Mg2 Mg 0.37614 0.37614 0.37614 1.00000
  Ga1 Ga 0.00000 0.00000 0.00000 1.00000
  Cu1 Cu 0.50000 0.00000 0.00000 1.00000
  Cu2 Cu 0.00000 0.00000 0.50000 1.00000
  Cu3 Cu 0.00000 0.50000 0.00000 1.00000
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