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Mg(ZnAu3)2

Alexandria ALEX

Alex-ID: agm005677912 · Space group: P-3m1 (#164)

Basic Information

Formula
Mg(ZnAu3)2
Alex-ID
agm005677912
Elements
3
Sites
9
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
155.20
ų
Cell a
4.5955
Å
Cell b
4.5894
Å
Cell c
8.5006
Å
α angle
90.11
°
β angle
90.00
°
γ angle
120.04
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg(ZnAu3)2
Mg
1.00 · 11.1%
Zn
2.00 · 22.2%
Au
6.00 · 66.7%

Energy & Stability

Energy above hull
0.0658
eV/atom
Formation energy
-0.2243
eV/atom
Corrected total energy
-25.8335
eV
Raw total energy
-25.8335
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0051
eV
DOS at Fermi level
2.8644
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_2071_spg164

Decomposition

Zn2Au3 MgAu3

Computed at

2023-07-08 17:16:06.720698

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: agm005677912).

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 agm005677912
data_agm005677912
_cell_length_a     4.59555
_cell_length_b     4.58942
_cell_length_c     8.50057
_cell_angle_alpha  90.11185
_cell_angle_beta   89.99990
_cell_angle_gamma  120.04422
_cell_volume       155.19548
_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 0.00000 0.00000 0.50000 1.00000
  Zn1 Zn 0.33355 0.66709 0.72600 1.00000
  Zn2 Zn 0.66645 0.33291 0.27400 1.00000
  Au1 Au 0.66672 0.33343 0.94868 1.00000
  Au2 Au 0.33328 0.66657 0.05132 1.00000
  Au3 Au 0.99994 0.99987 0.18217 1.00000
  Au4 Au 0.33323 0.66645 0.39605 1.00000
  Au5 Au 0.00006 0.00013 0.81783 1.00000
  Au6 Au 0.66677 0.33355 0.60395 1.00000
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