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Mg2Zn5Au4

Alexandria ALEX

Alex-ID: agm005674112 · Space group: Fmmm (#69)

Basic Information

Formula
Mg2Zn5Au4
Alex-ID
agm005674112
Elements
3
Sites
11
Space group
Fmmm (#69)
Crystal system
orthorhombic
Volume
203.46
ų
Cell a
5.2051
Å
Cell b
5.0708
Å
Cell c
9.3511
Å
α angle
81.79
°
β angle
73.84
°
γ angle
59.12
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg2Zn5Au4
Mg
2.00 · 18.2%
Zn
5.00 · 45.5%
Au
4.00 · 36.4%

Energy & Stability

Energy above hull
0.0814
eV/atom
Formation energy
-0.2492
eV/atom
Corrected total energy
-25.4310
eV
Raw total energy
-25.4310
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0853
eV
DOS at Fermi level
3.5347
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B4C5_154_spg69

Decomposition

Mg5ZnAu6 Mg3ZnAu4 Zn3Au

Computed at

2023-06-22 02:34:37.069106

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: agm005674112).

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 agm005674112
data_agm005674112
_cell_length_a     5.20512
_cell_length_b     5.07078
_cell_length_c     9.35112
_cell_angle_alpha  81.78754
_cell_angle_beta   73.84032
_cell_angle_gamma  59.11969
_cell_volume       203.45637
_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 0.88324 1.00000 0.23352 1.00000
  Mg2 Mg 0.11676 0.00000 0.76648 1.00000
  Zn1 Zn 0.50000 0.00000 0.00000 1.00000
  Zn2 Zn 0.00000 0.50000 0.00000 1.00000
  Zn3 Zn 0.50000 0.50000 0.00000 1.00000
  Zn4 Zn 0.25000 0.50000 0.50000 1.00000
  Zn5 Zn 0.75000 0.50000 0.50000 1.00000
  Au1 Au 0.79456 0.66903 0.74185 1.00000
  Au2 Au 0.20544 0.33097 0.25815 1.00000
  Au3 Au 0.53641 0.66903 0.25815 1.00000
  Au4 Au 0.46359 0.33097 0.74185 1.00000
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