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Mg2Ag3Au

Alexandria ALEX

Alex-ID: agm017395913 · Space group: P2/m (#10)

Basic Information

Formula
Mg2Ag3Au
Alex-ID
agm017395913
Elements
3
Sites
12
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
217.93
ų
Cell a
5.0097
Å
Cell b
5.9627
Å
Cell c
7.3156
Å
α angle
90.00
°
β angle
94.22
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg2Ag3Au
Mg
4.00 · 33.3%
Ag
6.00 · 50.0%
Au
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0986
eV/atom
Formation energy
-0.2112
eV/atom
Corrected total energy
-32.5753
eV
Raw total energy
-32.5753
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0349
eV
DOS at Fermi level
2.8472
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_6561_spg10

Decomposition

MgAg3 MgAu

Computed at

2025-04-14 02:47:58

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: agm017395913).

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 agm017395913
data_agm017395913
_cell_length_a     5.00971
_cell_length_b     5.96267
_cell_length_c     7.31559
_cell_angle_alpha  90.00000
_cell_angle_beta   94.21776
_cell_angle_gamma  90.00000
_cell_volume       217.93390
_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 0.00000 0.00000 1.00000
  Mg2 Mg 0.50000 0.50000 0.00000 1.00000
  Mg3 Mg 0.17048 0.50000 0.33146 1.00000
  Mg4 Mg 0.82952 0.50000 0.66854 1.00000
  Ag1 Ag 0.67263 0.25104 0.33512 1.00000
  Ag2 Ag 0.00000 0.74573 0.00000 1.00000
  Ag3 Ag 0.32737 0.74896 0.66488 1.00000
  Ag4 Ag 0.67263 0.74896 0.33512 1.00000
  Ag5 Ag 0.32737 0.25104 0.66488 1.00000
  Ag6 Ag 0.00000 0.25427 0.00000 1.00000
  Au1 Au 0.17537 0.00000 0.32474 1.00000
  Au2 Au 0.82463 0.00000 0.67526 1.00000
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