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Mg2GaAu

Alexandria ALEX

Alex-ID: agm002853763 · Space group: I-42d (#122)

Alexandria Database API

Basic Information

Formula
Mg2GaAu
Alex-ID
agm002853763
Elements
3
Sites
8
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
169.33
ų
Cell a
7.5580
Å
Cell b
7.5580
Å
Cell c
6.1114
Å
α angle
51.80
°
β angle
51.80
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg2GaAu
Mg
4.00 · 50.0%
Au
2.00 · 25.0%
Ga
2.00 · 25.0%

Energy & Stability

Energy above hull
0.2800
eV/atom
Formation energy
-0.1184
eV/atom
Corrected total energy
-19.9388
eV
Raw total energy
-19.9388
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.0633
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_185_spg122

Decomposition

Mg2Au Mg2Ga5 MgGaAu

Computed at

2017-01-04 15:48:23

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: agm002853763).

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 agm002853763
data_agm002853763
_cell_length_a     7.55797
_cell_length_b     7.55797
_cell_length_c     6.11135
_cell_angle_alpha  51.80388
_cell_angle_beta   51.80388
_cell_angle_gamma  90.00000
_cell_volume       169.33037
_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 0.64075 0.12500 0.25000 1.00000
  Mg2 Mg 0.10925 0.62500 0.25000 1.00000
  Mg3 Mg 0.37500 0.35925 0.75000 1.00000
  Mg4 Mg 0.87500 0.89075 0.75000 1.00000
  Au1 Au 0.00000 0.00000 0.00000 1.00000
  Au2 Au 0.75000 0.25000 0.50000 1.00000
  Ga1 Ga 0.50000 0.50000 0.00000 1.00000
  Ga2 Ga 0.25000 0.75000 0.50000 1.00000
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