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Mg2Zn2Au3

Alexandria ALEX

Alex-ID: agm009672906 · Space group: C2/m (#12)

Basic Information

Formula
Mg2Zn2Au3
Alex-ID
agm009672906
Elements
3
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
124.69
ų
Cell a
4.6503
Å
Cell b
4.6155
Å
Cell c
7.1043
Å
α angle
79.84
°
β angle
108.98
°
γ angle
120.13
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg2Zn2Au3
Mg
2.00 · 28.6%
Zn
2.00 · 28.6%
Au
3.00 · 42.9%

Energy & Stability

Energy above hull
0.0269
eV/atom
Formation energy
-0.4007
eV/atom
Corrected total energy
-18.3824
eV
Raw total energy
-18.3824
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.9910
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C3_25_spg12

Decomposition

Mg5ZnAu6 Mg3ZnAu4 Zn3Au

Computed at

2024-03-06 17:19:20.664618

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: agm009672906).

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 agm009672906
data_agm009672906
_cell_length_a     4.65025
_cell_length_b     4.61546
_cell_length_c     7.10430
_cell_angle_alpha  79.83965
_cell_angle_beta   108.97789
_cell_angle_gamma  120.13183
_cell_volume       124.69154
_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 0.41413 0.67520 0.15222 1.00000
  Mg2 Mg 0.58587 0.32480 0.84778 1.00000
  Zn1 Zn 0.20518 0.01710 0.39215 1.00000
  Zn2 Zn 0.79482 0.98290 0.60785 1.00000
  Au1 Au 0.00000 0.00000 0.00000 1.00000
  Au2 Au 0.18447 0.65021 0.72069 1.00000
  Au3 Au 0.81553 0.34979 0.27931 1.00000
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