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MgZn2Ag5Au

Alexandria ALEX

Alex-ID: agm005170970 · Space group: P4/mmm (#123)

Basic Information

Formula
MgZn2Ag5Au
Alex-ID
agm005170970
Elements
4
Sites
9
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
168.57
ų
Cell a
4.6655
Å
Cell b
4.6655
Å
Cell c
7.7444
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MgZn2Ag5Au
Mg
1.00 · 11.1%
Zn
2.00 · 22.2%
Ag
5.00 · 55.6%
Au
1.00 · 11.1%

Energy & Stability

Energy above hull
0.2529
eV/atom
Formation energy
0.0905
eV/atom
Corrected total energy
-20.8699
eV
Raw total energy
-20.8699
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.7661
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D5_196_spg123

Decomposition

ZnAg2 MgAu Ag

Computed at

2023-01-16 07:07:24.962024

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: agm005170970).

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 agm005170970
data_agm005170970
_cell_length_a     4.66548
_cell_length_b     4.66548
_cell_length_c     7.74442
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       168.57069
_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 0.50000 0.50000 0.14896 1.00000
  Zn2 Zn 0.50000 0.50000 0.85104 1.00000
  Ag1 Ag 0.00000 0.50000 0.27990 1.00000
  Ag2 Ag 0.50000 0.00000 0.27990 1.00000
  Ag3 Ag 0.00000 0.50000 0.72010 1.00000
  Ag4 Ag 0.50000 0.00000 0.72010 1.00000
  Ag5 Ag 0.50000 0.50000 0.50000 1.00000
  Au1 Au 0.00000 0.00000 0.00000 1.00000
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