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Mg2SnAu8

Alexandria ALEX

Alex-ID: agm003518924 · Space group: C2/m (#12)

Basic Information

Formula
Mg2SnAu8
Alex-ID
agm003518924
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
215.48
ų
Cell a
5.3357
Å
Cell b
7.9787
Å
Cell c
7.7987
Å
α angle
59.23
°
β angle
70.41
°
γ angle
49.05
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg2SnAu8
Mg
2.00 · 18.2%
Sn
1.00 · 9.1%
Au
8.00 · 72.7%

Energy & Stability

Energy above hull
0.0819
eV/atom
Formation energy
-0.2531
eV/atom
Corrected total energy
-36.1947
eV
Raw total energy
-36.1947
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0202
eV
DOS at Fermi level
2.6167
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C8_284_spg12

Decomposition

MgAu3 SnAu Au

Computed at

2022-03-15 20:22:56.686659

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: agm003518924).

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 agm003518924
data_agm003518924
_cell_length_a     5.33575
_cell_length_b     7.97868
_cell_length_c     7.79874
_cell_angle_alpha  59.23379
_cell_angle_beta   70.41319
_cell_angle_gamma  49.05389
_cell_volume       215.48175
_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 1.00000 0.30755 0.38491 1.00000
  Mg2 Mg 0.00000 0.69245 0.61509 1.00000
  Sn1 Sn 0.50000 0.00000 0.00000 1.00000
  Au1 Au 0.88700 0.09544 0.23918 1.00000
  Au2 Au 0.88700 0.33462 0.76082 1.00000
  Au3 Au 0.32287 0.41247 0.00000 1.00000
  Au4 Au 0.50000 0.78199 0.43602 1.00000
  Au5 Au 0.50000 0.21801 0.56398 1.00000
  Au6 Au 0.67713 0.58753 1.00000 1.00000
  Au7 Au 0.11300 0.66538 0.23918 1.00000
  Au8 Au 0.11300 0.90456 0.76082 1.00000
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