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Mg12Ga5Au2

Alexandria ALEX

Alex-ID: agm003370554 · Space group: C2/m (#12)

Basic Information

Formula
Mg12Ga5Au2
Alex-ID
agm003370554
Elements
3
Sites
19
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
387.48
ų
Cell a
9.1010
Å
Cell b
7.4130
Å
Cell c
7.3347
Å
α angle
84.25
°
β angle
90.00
°
γ angle
127.87
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg12Ga5Au2
Mg
12.00 · 63.2%
Ga
5.00 · 26.3%
Au
2.00 · 10.5%

Energy & Stability

Energy above hull
0.0755
eV/atom
Formation energy
-0.1882
eV/atom
Corrected total energy
-44.4132
eV
Raw total energy
-44.4132
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.9827
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5C12_35_spg12

Decomposition

Mg6Ga2Au Mg2Au MgGa

Computed at

2022-02-07 03:14:51.424172

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: agm003370554).

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 agm003370554
data_agm003370554
_cell_length_a     9.10103
_cell_length_b     7.41303
_cell_length_c     7.33473
_cell_angle_alpha  84.25074
_cell_angle_beta   90.00000
_cell_angle_gamma  127.86864
_cell_volume       387.48366
_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 0.88825 0.77651 0.12671 1.00000
  Mg2 Mg 0.02846 0.70673 0.78030 1.00000
  Mg3 Mg 0.67827 0.70673 0.78030 1.00000
  Mg4 Mg 0.15963 0.77902 0.37551 1.00000
  Mg5 Mg 0.61939 0.77902 0.37551 1.00000
  Mg6 Mg 0.42466 0.84932 0.72506 1.00000
  Mg7 Mg 0.57534 0.15068 0.27494 1.00000
  Mg8 Mg 0.84037 0.22098 0.62449 1.00000
  Mg9 Mg 0.38061 0.22098 0.62449 1.00000
  Mg10 Mg 0.97154 0.29327 0.21970 1.00000
  Mg11 Mg 0.32173 0.29327 0.21970 1.00000
  Mg12 Mg 0.11175 0.22349 0.87329 1.00000
  Ga1 Ga 0.23733 0.47466 0.51327 1.00000
  Ga2 Ga 0.33822 0.67644 0.10743 1.00000
  Ga3 Ga 0.00000 0.00000 0.50000 1.00000
  Ga4 Ga 0.66178 0.32356 0.89257 1.00000
  Ga5 Ga 0.76267 0.52534 0.48673 1.00000
  Au1 Au 0.71697 0.00000 0.00000 1.00000
  Au2 Au 0.28303 1.00000 1.00000 1.00000
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