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Mg3(AgAu2)2

Alexandria ALEX

Alex-ID: agm005686394 · Space group: C2/c (#15)

Basic Information

Formula
Mg3(AgAu2)2
Alex-ID
agm005686394
Elements
3
Sites
18
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
325.41
ų
Cell a
5.0253
Å
Cell b
8.3021
Å
Cell c
8.3021
Å
α angle
72.22
°
β angle
82.44
°
γ angle
82.44
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg3(AgAu2)2
Mg
6.00 · 33.3%
Ag
4.00 · 22.2%
Au
8.00 · 44.4%

Energy & Stability

Energy above hull
0.0546
eV/atom
Formation energy
-0.3776
eV/atom
Corrected total energy
-53.9880
eV
Raw total energy
-53.9880
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0318
eV
DOS at Fermi level
4.6075
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_860_spg15

Decomposition

Mg5AgAu6 MgAu3 Ag

Computed at

2023-06-27 09:55:58.550881

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: agm005686394).

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 agm005686394
data_agm005686394
_cell_length_a     5.02527
_cell_length_b     8.30207
_cell_length_c     8.30207
_cell_angle_alpha  72.21573
_cell_angle_beta   82.44041
_cell_angle_gamma  82.44044
_cell_volume       325.41023
_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 0.08675 0.95696 0.71405 1.00000
  Mg2 Mg 0.41325 0.28595 0.04304 1.00000
  Mg3 Mg 0.91325 0.04304 0.28595 1.00000
  Mg4 Mg 0.58675 0.71405 0.95696 1.00000
  Mg5 Mg 0.25000 0.36980 0.63020 1.00000
  Mg6 Mg 0.75000 0.63020 0.36980 1.00000
  Ag1 Ag 0.19978 0.73050 0.49179 1.00000
  Ag2 Ag 0.30022 0.50821 0.26950 1.00000
  Ag3 Ag 0.80022 0.26950 0.50821 1.00000
  Ag4 Ag 0.69978 0.49179 0.73050 1.00000
  Au1 Au 0.52826 0.07454 0.81672 1.00000
  Au2 Au 0.97174 0.18328 0.92546 1.00000
  Au3 Au 0.47174 0.92546 0.18328 1.00000
  Au4 Au 0.02826 0.81672 0.07454 1.00000
  Au5 Au 0.65344 0.85229 0.59539 1.00000
  Au6 Au 0.84656 0.40461 0.14771 1.00000
  Au7 Au 0.34656 0.14771 0.40461 1.00000
  Au8 Au 0.15344 0.59539 0.85229 1.00000
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