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MgAu6

Alexandria ALEX

Alex-ID: agm005405509 · Space group: Im-3m (#229)

Basic Information

Formula
MgAu6
Alex-ID
agm005405509
Elements
2
Sites
7
Space group
Im-3m (#229)
Crystal system
cubic
Volume
208.15
ų
Cell a
6.4664
Å
Cell b
6.4664
Å
Cell c
6.4664
Å
α angle
109.47
°
β angle
109.47
°
γ angle
109.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MgAu6
Mg
1.00 · 14.3%
Au
6.00 · 85.7%

Energy & Stability

Energy above hull
0.8062
eV/atom
Formation energy
0.5688
eV/atom
Corrected total energy
-17.2773
eV
Raw total energy
-17.2773
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.1302
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB6_105_spg229

Decomposition

MgAu3 Au

Computed at

2022-12-15 16:36:38.631550

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: agm005405509).

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 agm005405509
data_agm005405509
_cell_length_a     6.46641
_cell_length_b     6.46641
_cell_length_c     6.46641
_cell_angle_alpha  109.47122
_cell_angle_beta   109.47122
_cell_angle_gamma  109.47122
_cell_volume       208.14592
_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 0.00000 1.00000
  Au1 Au 0.25000 0.75000 0.50000 1.00000
  Au2 Au 0.50000 0.75000 0.25000 1.00000
  Au3 Au 0.25000 0.50000 0.75000 1.00000
  Au4 Au 0.75000 0.25000 0.50000 1.00000
  Au5 Au 0.50000 0.25000 0.75000 1.00000
  Au6 Au 0.75000 0.50000 0.25000 1.00000
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