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Mg4AgAu2

Alexandria ALEX

Alex-ID: agm005897151 · Space group: R-3m (#166)

Basic Information

Formula
Mg4AgAu2
Alex-ID
agm005897151
Elements
3
Sites
7
Space group
R-3m (#166)
Crystal system
trigonal
Volume
138.25
ų
Cell a
4.6716
Å
Cell b
4.6716
Å
Cell c
7.7964
Å
α angle
72.57
°
β angle
72.57
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg4AgAu2
Mg
4.00 · 57.1%
Ag
1.00 · 14.3%
Au
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0174
eV/atom
Formation energy
-0.4560
eV/atom
Corrected total energy
-18.9766
eV
Raw total energy
-18.9766
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.1605
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_118_spg166

Decomposition

Mg3Ag2Au Mg3AgAu2 Mg2Au

Computed at

2023-10-13 18:48:19

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: agm005897151).

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 agm005897151
data_agm005897151
_cell_length_a     4.67159
_cell_length_b     4.67159
_cell_length_c     7.79637
_cell_angle_alpha  72.56638
_cell_angle_beta   72.56637
_cell_angle_gamma  60.00000
_cell_volume       138.25249
_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 0.87113 0.87113 0.38661 1.00000
  Mg2 Mg 0.12887 0.12887 0.61339 1.00000
  Mg3 Mg 0.61713 0.61713 0.14862 1.00000
  Mg4 Mg 0.38287 0.38287 0.85138 1.00000
  Ag1 Ag 0.00000 0.00000 0.00000 1.00000
  Au1 Au 0.74740 0.74740 0.75779 1.00000
  Au2 Au 0.25260 0.25260 0.24221 1.00000
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