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Mg2Au

Alexandria ALEX

Alex-ID: agm014887737 · Space group: Pmma (#51)

Alexandria Database API

Basic Information

Formula
Mg2Au
Alex-ID
agm014887737
Elements
2
Sites
18
Space group
Pmma (#51)
Crystal system
orthorhombic
Volume
363.25
ų
Cell a
3.4904
Å
Cell b
7.6155
Å
Cell c
13.6660
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg2Au
Mg
12.00 · 66.7%
Au
6.00 · 33.3%

Energy & Stability

Energy above hull
0.0496
eV/atom
Formation energy
-0.4600
eV/atom
Corrected total energy
-47.0797
eV
Raw total energy
-47.0797
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.4151
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2_8386_spg51

Decomposition

Mg2Au

Computed at

2025-01-15 02:42:35

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: agm014887737).

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 agm014887737
data_agm014887737
_cell_length_a     3.49039
_cell_length_b     7.61545
_cell_length_c     13.66597
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       363.25414
_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 0.70664 0.44507 1.00000
  Mg2 Mg 0.50000 0.29336 0.55493 1.00000
  Mg3 Mg 0.50000 0.70664 0.05493 1.00000
  Mg4 Mg 0.50000 0.29336 0.94507 1.00000
  Mg5 Mg 0.50000 0.69823 0.75000 1.00000
  Mg6 Mg 0.50000 0.30177 0.25000 1.00000
  Mg7 Mg 0.00000 0.94953 0.61107 1.00000
  Mg8 Mg 0.00000 0.05047 0.38893 1.00000
  Mg9 Mg 0.00000 0.94953 0.88893 1.00000
  Mg10 Mg 0.00000 0.05047 0.11107 1.00000
  Mg11 Mg 0.00000 0.35069 0.75000 1.00000
  Mg12 Mg 0.00000 0.64931 0.25000 1.00000
  Au1 Au 0.00000 0.58754 0.59618 1.00000
  Au2 Au 0.00000 0.41246 0.40382 1.00000
  Au3 Au 0.00000 0.58754 0.90382 1.00000
  Au4 Au 0.00000 0.41246 0.09618 1.00000
  Au5 Au 0.50000 0.07908 0.75000 1.00000
  Au6 Au 0.50000 0.92092 0.25000 1.00000
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