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Mg2Zn6Au

Alexandria ALEX

Alex-ID: agm005668649 · Space group: C2/m (#12)

Basic Information

Formula
Mg2Zn6Au
Alex-ID
agm005668649
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
154.93
ų
Cell a
5.4006
Å
Cell b
5.1535
Å
Cell c
6.3536
Å
α angle
90.00
°
β angle
86.07
°
γ angle
61.50
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg2Zn6Au
Mg
2.00 · 22.2%
Zn
6.00 · 66.7%
Au
1.00 · 11.1%

Energy & Stability

Energy above hull
0.0509
eV/atom
Formation energy
-0.1265
eV/atom
Corrected total energy
-15.2748
eV
Raw total energy
-15.2748
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.6023
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_687_spg164

Decomposition

MgZnAu MgZn2 Zn

Computed at

2023-07-08 15:30:45.986297

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: agm005668649).

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 agm005668649
data_agm005668649
_cell_length_a     5.40055
_cell_length_b     5.15348
_cell_length_c     6.35358
_cell_angle_alpha  90.00000
_cell_angle_beta   86.07150
_cell_angle_gamma  61.50219
_cell_volume       154.93211
_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 0.67389 0.66305 0.10036 1.00000
  Mg2 Mg 0.32611 0.33695 0.89964 1.00000
  Zn1 Zn 0.82929 0.82932 0.67210 1.00000
  Zn2 Zn 0.36085 0.81958 0.64862 1.00000
  Zn3 Zn 0.82929 0.34139 0.67210 1.00000
  Zn4 Zn 0.17071 0.17068 0.32790 1.00000
  Zn5 Zn 0.63915 0.18042 0.35138 1.00000
  Zn6 Zn 0.17071 0.65861 0.32790 1.00000
  Au1 Au 0.00000 0.00000 0.00000 1.00000
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