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Mg3(Zn2Au)2

Alexandria ALEX

Alex-ID: agm005656601 · Space group: C2/m (#12)

Basic Information

Formula
Mg3(Zn2Au)2
Alex-ID
agm005656601
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
164.94
ų
Cell a
4.1925
Å
Cell b
6.4207
Å
Cell c
6.8572
Å
α angle
109.19
°
β angle
107.80
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg3(Zn2Au)2
Mg
3.00 · 33.3%
Zn
4.00 · 44.4%
Au
2.00 · 22.2%

Energy & Stability

Energy above hull
0.0507
eV/atom
Formation energy
-0.2639
eV/atom
Corrected total energy
-18.8266
eV
Raw total energy
-18.8266
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0347
eV
DOS at Fermi level
2.8177
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_613_spg12

Decomposition

MgZnAu MgZn2

Computed at

2023-06-27 10:17:09.281364

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: agm005656601).

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 agm005656601
data_agm005656601
_cell_length_a     4.19248
_cell_length_b     6.42073
_cell_length_c     6.85724
_cell_angle_alpha  109.19221
_cell_angle_beta   107.80014
_cell_angle_gamma  90.00000
_cell_volume       164.94424
_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 0.14118 0.50838 0.28236 1.00000
  Mg2 Mg 0.85882 0.49162 0.71764 1.00000
  Mg3 Mg 0.00000 0.00000 0.00000 1.00000
  Zn1 Zn 0.53303 0.70795 0.06606 1.00000
  Zn2 Zn 0.25840 0.14130 0.51679 1.00000
  Zn3 Zn 0.46697 0.29205 0.93394 1.00000
  Zn4 Zn 0.74160 0.85870 0.48321 1.00000
  Au1 Au 0.64418 0.18470 0.28836 1.00000
  Au2 Au 0.35582 0.81530 0.71164 1.00000
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