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Mg3(GaAu)2

Alexandria ALEX

Alex-ID: agm009693605 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
Mg3(GaAu)2
Alex-ID
agm009693605
Elements
3
Sites
7
Space group
R-3m (#166)
Crystal system
trigonal
Volume
134.87
ų
Cell a
8.1653
Å
Cell b
8.1653
Å
Cell c
8.1653
Å
α angle
31.88
°
β angle
31.88
°
γ angle
31.88
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg3(GaAu)2
Mg
3.00 · 42.9%
Ga
2.00 · 28.6%
Au
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0369
eV/atom
Formation energy
-0.3776
eV/atom
Corrected total energy
-20.0403
eV
Raw total energy
-20.0403
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0717
eV
DOS at Fermi level
2.2736
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C3_237_spg12

Decomposition

Mg2Au Mg2Ga5 MgGaAu

Computed at

2024-03-28 23:14:48

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: agm009693605).

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 agm009693605
data_agm009693605
_cell_length_a     8.16526
_cell_length_b     8.16526
_cell_length_c     8.16526
_cell_angle_alpha  31.87664
_cell_angle_beta   31.87664
_cell_angle_gamma  31.87664
_cell_volume       134.86523
_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 0.50000 0.50000 0.50000 1.00000
  Mg2 Mg 0.36859 0.36859 0.36859 1.00000
  Mg3 Mg 0.63141 0.63141 0.63141 1.00000
  Ga1 Ga 0.10070 0.10070 0.10070 1.00000
  Ga2 Ga 0.89930 0.89930 0.89930 1.00000
  Au1 Au 0.24656 0.24656 0.24656 1.00000
  Au2 Au 0.75344 0.75344 0.75344 1.00000
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