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Ba2SnAu2

Alexandria ALEX

Alex-ID: agm002383097 · Space group: Immm (#71)

Basic Information

Formula
Ba2SnAu2
Alex-ID
agm002383097
Elements
3
Sites
5
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
156.62
ų
Cell a
4.8934
Å
Cell b
6.3562
Å
Cell c
6.3562
Å
α angle
62.54
°
β angle
67.36
°
γ angle
67.36
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba2SnAu2
Au
2.00 · 40.0%
Ba
2.00 · 40.0%
Sn
1.00 · 20.0%

Energy & Stability

Energy above hull
0.0142
eV/atom
Formation energy
-0.7094
eV/atom
Corrected total energy
-17.9503
eV
Raw total energy
-17.9503
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0805
eV
DOS at Fermi level
1.6366
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_2_spg71

Decomposition

BaSn BaAu2

Computed at

2019-04-30 22:43:36

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: agm002383097).

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 agm002383097
data_agm002383097
_cell_length_a     4.89340
_cell_length_b     6.35616
_cell_length_c     6.35616
_cell_angle_alpha  62.53517
_cell_angle_beta   67.36039
_cell_angle_gamma  67.36039
_cell_volume       156.62035
_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
  Au1 Au 0.50000 0.72145 0.27855 1.00000
  Au2 Au 0.50000 0.27855 0.72145 1.00000
  Ba1 Ba 0.79589 0.70411 0.70411 1.00000
  Ba2 Ba 0.20411 0.29589 0.29589 1.00000
  Sn1 Sn 0.00000 0.00000 0.00000 1.00000
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