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Mg4AgAu3

Alexandria ALEX

Alex-ID: agm048884764 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
Mg4AgAu3
Alex-ID
agm048884764
Elements
3
Sites
8
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
145.44
ų
Cell a
3.3570
Å
Cell b
3.3570
Å
Cell c
12.9062
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg4AgAu3
Mg
4.00 · 50.0%
Ag
1.00 · 12.5%
Au
3.00 · 37.5%

Energy & Stability

Energy above hull
0.0176
eV/atom
Formation energy
-0.5153
eV/atom
Corrected total energy
-23.1845
eV
Raw total energy
-23.1845
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0468
eV
DOS at Fermi level
2.8576
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4_1146_spg123

Decomposition

Mg3AgAu2 MgAu

Computed at

2024-11-02 01:27:30.078497

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: agm048884764).

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 agm048884764
data_agm048884764
_cell_length_a     3.35698
_cell_length_b     3.35698
_cell_length_c     12.90625
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       145.44463
_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 0.87102 1.00000
  Mg2 Mg 0.50000 0.50000 0.12898 1.00000
  Mg3 Mg 0.50000 0.50000 0.37592 1.00000
  Mg4 Mg 0.50000 0.50000 0.62408 1.00000
  Ag1 Ag 0.00000 0.00000 0.00000 1.00000
  Au1 Au 0.00000 0.00000 0.25067 1.00000
  Au2 Au 0.00000 0.00000 0.50000 1.00000
  Au3 Au 0.00000 0.00000 0.74933 1.00000
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