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SnGeAu2

Alexandria ALEX

Alex-ID: agm005682186 · Space group: Cm (#8)

Basic Information

Formula
SnGeAu2
Alex-ID
agm005682186
Elements
3
Sites
4
Space group
Cm (#8)
Crystal system
monoclinic
Volume
90.92
ų
Cell a
3.6239
Å
Cell b
3.6906
Å
Cell c
7.0862
Å
α angle
78.38
°
β angle
79.21
°
γ angle
92.10
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SnGeAu2
Sn
1.00 · 25.0%
Ge
1.00 · 25.0%
Au
2.00 · 50.0%

Energy & Stability

Energy above hull
0.0970
eV/atom
Formation energy
0.0068
eV/atom
Corrected total energy
-15.1479
eV
Raw total energy
-15.1479
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0281
eV
DOS at Fermi level
1.3641
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_8973_spg42

Decomposition

Au Ge SnAu

Computed at

2023-07-12 03:35:25.413464

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: agm005682186).

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 agm005682186
data_agm005682186
_cell_length_a     3.62388
_cell_length_b     3.69059
_cell_length_c     7.08616
_cell_angle_alpha  78.37928
_cell_angle_beta   79.20903
_cell_angle_gamma  92.10102
_cell_volume       90.91531
_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
  Sn1 Sn 0.78979 0.29235 0.56771 1.00000
  Ge1 Ge 0.15924 0.65246 0.07408 1.00000
  Au1 Au 0.69760 0.19503 0.96876 1.00000
  Au2 Au 0.36313 0.86993 0.38231 1.00000
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