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MgAu5

Alexandria ALEX

Alex-ID: agm002160243 · Space group: P-62m (#189)

Basic Information

Formula
MgAu5
Alex-ID
agm002160243
Elements
2
Sites
6
Space group
P-62m (#189)
Crystal system
hexagonal
Volume
107.76
ų
Cell a
4.7707
Å
Cell b
5.1077
Å
Cell c
5.1078
Å
α angle
120.03
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MgAu5
Mg
1.00 · 16.7%
Au
5.00 · 83.3%

Energy & Stability

Energy above hull
0.0195
eV/atom
Formation energy
-0.2575
eV/atom
Corrected total energy
-19.5266
eV
Raw total energy
-19.5266
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.7433
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5_0_spg189

Decomposition

MgAu3 Au

Computed at

2018-05-24 16:22:39

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: agm002160243).

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 agm002160243
data_agm002160243
_cell_length_a     4.77069
_cell_length_b     5.10769
_cell_length_c     5.10779
_cell_angle_alpha  120.02732
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       107.75810
_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 0.50000 0.33327 0.33326 1.00000
  Au1 Au 0.00000 0.66113 0.33340 1.00000
  Au2 Au 0.50000 0.99995 0.66668 1.00000
  Au3 Au 0.00000 0.33342 0.66111 1.00000
  Au4 Au 0.00000 0.00561 0.00559 1.00000
  Au5 Au 0.50000 0.66668 0.99994 1.00000
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