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MgZn3Au4

Alexandria ALEX

Alex-ID: agm016347315 · Space group: I4/mmm (#139)

Basic Information

Formula
MgZn3Au4
Alex-ID
agm016347315
Elements
3
Sites
8
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
132.92
ų
Cell a
7.2261
Å
Cell b
7.2261
Å
Cell c
7.2261
Å
α angle
143.47
°
β angle
143.47
°
γ angle
52.63
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MgZn3Au4
Mg
1.00 · 12.5%
Zn
3.00 · 37.5%
Au
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0091
eV/atom
Formation energy
-0.3138
eV/atom
Corrected total energy
-21.0494
eV
Raw total energy
-21.0494
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0642
eV
DOS at Fermi level
1.6486
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4_344_spg139

Decomposition

MgZn2Au3 ZnAu

Computed at

2024-11-07 22:30:00.507437

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: agm016347315).

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 agm016347315
data_agm016347315
_cell_length_a     7.22607
_cell_length_b     7.22607
_cell_length_c     7.22607
_cell_angle_alpha  143.46621
_cell_angle_beta   143.46621
_cell_angle_gamma  52.62624
_cell_volume       132.91683
_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 0.00000 1.00000
  Zn1 Zn 0.00000 0.00000 0.00000 1.00000
  Zn2 Zn 0.75156 0.75156 0.00000 1.00000
  Zn3 Zn 0.24844 0.24844 0.00000 1.00000
  Au1 Au 0.37266 0.87266 0.50000 1.00000
  Au2 Au 0.62734 0.12734 0.50000 1.00000
  Au3 Au 0.12734 0.62734 0.50000 1.00000
  Au4 Au 0.87266 0.37266 0.50000 1.00000
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