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MgAu4

Alexandria ALEX

Alex-ID: agm005544037 · Space group: Imma (#74)

Basic Information

Formula
MgAu4
Alex-ID
agm005544037
Elements
2
Sites
10
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
182.66
ų
Cell a
4.2985
Å
Cell b
5.7411
Å
Cell c
8.2248
Å
α angle
110.43
°
β angle
105.15
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MgAu4
Mg
2.00 · 20.0%
Au
8.00 · 80.0%

Energy & Stability

Energy above hull
0.0401
eV/atom
Formation energy
-0.2923
eV/atom
Corrected total energy
-32.3314
eV
Raw total energy
-32.3314
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0860
eV
DOS at Fermi level
4.5244
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4_112_spg74

Decomposition

MgAu3 Au

Computed at

2023-05-29 00:31:08.665276

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: agm005544037).

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 agm005544037
data_agm005544037
_cell_length_a     4.29850
_cell_length_b     5.74107
_cell_length_c     8.22479
_cell_angle_alpha  110.42677
_cell_angle_beta   105.14802
_cell_angle_gamma  90.00000
_cell_volume       182.66345
_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 0.89179 0.14179 0.78358 1.00000
  Mg2 Mg 0.10821 0.85821 0.21642 1.00000
  Au1 Au 0.09444 0.34444 0.18887 1.00000
  Au2 Au 0.90556 0.65556 0.81113 1.00000
  Au3 Au 0.50000 0.00000 0.00000 1.00000
  Au4 Au 0.50000 0.50000 0.00000 1.00000
  Au5 Au 0.69041 0.19158 0.38083 1.00000
  Au6 Au 0.30959 0.80842 0.61917 1.00000
  Au7 Au 0.30959 0.31076 0.61917 1.00000
  Au8 Au 0.69041 0.68924 0.38083 1.00000
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