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Mg(ZnAu)3

Alexandria ALEX

Alex-ID: agm005973005 · Space group: P2_13 (#198)

Alexandria Database API

Basic Information

Formula
Mg(ZnAu)3
Alex-ID
agm005973005
Elements
3
Sites
28
Space group
P2_13 (#198)
Crystal system
cubic
Volume
483.46
ų
Cell a
7.8485
Å
Cell b
7.8485
Å
Cell c
7.8485
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg(ZnAu)3
Mg
4.00 · 14.3%
Zn
12.00 · 42.9%
Au
12.00 · 42.9%

Energy & Stability

Energy above hull
0.0581
eV/atom
Formation energy
-0.2624
eV/atom
Corrected total energy
-68.3927
eV
Raw total energy
-68.3927
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1248
eV
DOS at Fermi level
12.1590
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C3_641_spg198

Decomposition

MgZnAu2 MgZn2Au3 Zn3Au

Computed at

2023-08-06 07:46:39.050439

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: agm005973005).

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 agm005973005
data_agm005973005
_cell_length_a     7.84852
_cell_length_b     7.84852
_cell_length_c     7.84852
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       483.46229
_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 0.03844 0.53844 0.96156 1.00000
  Mg2 Mg 0.96156 0.03844 0.53844 1.00000
  Mg3 Mg 0.46156 0.46156 0.46156 1.00000
  Mg4 Mg 0.53844 0.96156 0.03844 1.00000
  Zn1 Zn 0.82310 0.32310 0.17690 1.00000
  Zn2 Zn 0.86659 0.86659 0.86659 1.00000
  Zn3 Zn 0.84610 0.65390 0.34610 1.00000
  Zn4 Zn 0.17690 0.82310 0.32310 1.00000
  Zn5 Zn 0.15390 0.15390 0.15390 1.00000
  Zn6 Zn 0.34610 0.84610 0.65390 1.00000
  Zn7 Zn 0.13341 0.36659 0.63341 1.00000
  Zn8 Zn 0.32310 0.17690 0.82310 1.00000
  Zn9 Zn 0.65390 0.34610 0.84610 1.00000
  Zn10 Zn 0.67690 0.67690 0.67690 1.00000
  Zn11 Zn 0.63341 0.13341 0.36659 1.00000
  Zn12 Zn 0.36659 0.63341 0.13341 1.00000
  Au1 Au 0.69740 0.62592 0.03920 1.00000
  Au2 Au 0.87408 0.96080 0.19740 1.00000
  Au3 Au 0.03920 0.69740 0.62592 1.00000
  Au4 Au 0.12592 0.46080 0.30260 1.00000
  Au5 Au 0.30260 0.12592 0.46080 1.00000
  Au6 Au 0.19740 0.87408 0.96080 1.00000
  Au7 Au 0.96080 0.19740 0.87408 1.00000
  Au8 Au 0.37408 0.53920 0.80260 1.00000
  Au9 Au 0.46080 0.30260 0.12592 1.00000
  Au10 Au 0.62592 0.03920 0.69740 1.00000
  Au11 Au 0.80260 0.37408 0.53920 1.00000
  Au12 Au 0.53920 0.80260 0.37408 1.00000
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