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MgGa4Cu

Alexandria ALEX

Alex-ID: agm003757239 · Space group: C2/m (#12)

Basic Information

Formula
MgGa4Cu
Alex-ID
agm003757239
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
215.45
ų
Cell a
5.2842
Å
Cell b
6.6110
Å
Cell c
7.8271
Å
α angle
114.98
°
β angle
116.62
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MgGa4Cu
Mg
2.00 · 16.7%
Ga
8.00 · 66.7%
Cu
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0905
eV/atom
Formation energy
-0.0203
eV/atom
Corrected total energy
-35.9869
eV
Raw total energy
-35.9869
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0054
eV
DOS at Fermi level
2.3329
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_1120_spg12

Decomposition

MgGa2Cu Mg2Ga5 Ga2Cu

Computed at

2022-04-18 17:06:10.939109

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: agm003757239).

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 agm003757239
data_agm003757239
_cell_length_a     5.28424
_cell_length_b     6.61100
_cell_length_c     7.82707
_cell_angle_alpha  114.98092
_cell_angle_beta   116.62074
_cell_angle_gamma  90.00000
_cell_volume       215.45162
_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 0.72264 0.78283 0.56566 1.00000
  Mg2 Mg 0.27736 0.21717 0.43434 1.00000
  Ga1 Ga 0.10601 0.67265 0.34531 1.00000
  Ga2 Ga 0.32205 0.08580 0.76545 1.00000
  Ga3 Ga 1.00000 0.19488 1.00000 1.00000
  Ga4 Ga 0.67795 0.32035 0.23455 1.00000
  Ga5 Ga 0.89399 0.32735 0.65469 1.00000
  Ga6 Ga 0.67795 0.91420 0.23455 1.00000
  Ga7 Ga 0.00000 0.80512 0.00000 1.00000
  Ga8 Ga 0.32205 0.67965 0.76545 1.00000
  Cu1 Cu 0.33196 0.54731 0.09462 1.00000
  Cu2 Cu 0.66804 0.45269 0.90538 1.00000
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