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Mg(GaCu3)2

Alexandria ALEX

Alex-ID: agm005808837 · Space group: C2/c (#15)

Basic Information

Formula
Mg(GaCu3)2
Alex-ID
agm005808837
Elements
3
Sites
18
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
242.45
ų
Cell a
4.5087
Å
Cell b
7.5593
Å
Cell c
7.5593
Å
α angle
71.73
°
β angle
83.77
°
γ angle
83.77
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg(GaCu3)2
Mg
2.00 · 11.1%
Ga
4.00 · 22.2%
Cu
12.00 · 66.7%

Energy & Stability

Energy above hull
0.0832
eV/atom
Formation energy
-0.0235
eV/atom
Corrected total energy
-65.6492
eV
Raw total energy
-65.6492
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0293
eV
DOS at Fermi level
6.5752
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_645_spg15

Decomposition

Mg2GaCu3 Ga4Cu9 Cu

Computed at

2023-07-08 16:22:52.554444

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: agm005808837).

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 agm005808837
data_agm005808837
_cell_length_a     4.50872
_cell_length_b     7.55933
_cell_length_c     7.55934
_cell_angle_alpha  71.72880
_cell_angle_beta   83.77212
_cell_angle_gamma  83.77226
_cell_volume       242.45285
_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 0.25000 0.12052 0.87948 1.00000
  Mg2 Mg 0.75000 0.87948 0.12052 1.00000
  Ga1 Ga 0.40248 0.52892 0.79234 1.00000
  Ga2 Ga 0.09753 0.20766 0.47108 1.00000
  Ga3 Ga 0.59752 0.47108 0.20766 1.00000
  Ga4 Ga 0.90247 0.79234 0.52892 1.00000
  Cu1 Cu 0.46213 0.67576 0.43391 1.00000
  Cu2 Cu 0.03787 0.56609 0.32424 1.00000
  Cu3 Cu 0.53787 0.32424 0.56609 1.00000
  Cu4 Cu 0.96213 0.43391 0.67576 1.00000
  Cu5 Cu 0.64788 0.11063 0.34952 1.00000
  Cu6 Cu 0.85212 0.65048 0.88937 1.00000
  Cu7 Cu 0.35212 0.88937 0.65048 1.00000
  Cu8 Cu 0.14788 0.34952 0.11063 1.00000
  Cu9 Cu 0.29578 0.74705 0.00814 1.00000
  Cu10 Cu 0.20422 0.99186 0.25295 1.00000
  Cu11 Cu 0.70422 0.25295 0.99186 1.00000
  Cu12 Cu 0.79578 0.00814 0.74705 1.00000
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