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Ba3SnAu4

Alexandria ALEX

Alex-ID: agm003561981 · Space group: Immm (#71)

Basic Information

Formula
Ba3SnAu4
Alex-ID
agm003561981
Elements
3
Sites
8
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
275.34
ų
Cell a
4.8847
Å
Cell b
7.0463
Å
Cell c
9.0758
Å
α angle
112.84
°
β angle
105.61
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba3SnAu4
Ba
3.00 · 37.5%
Sn
1.00 · 12.5%
Au
4.00 · 50.0%

Energy & Stability

Energy above hull
0.1113
eV/atom
Formation energy
-0.6173
eV/atom
Corrected total energy
-27.8188
eV
Raw total energy
-27.8188
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0052
eV
DOS at Fermi level
5.2554
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4_353_spg71

Decomposition

BaSn BaAu2

Computed at

2022-03-23 03:28:56.976247

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: agm003561981).

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 agm003561981
data_agm003561981
_cell_length_a     4.88471
_cell_length_b     7.04633
_cell_length_c     9.07581
_cell_angle_alpha  112.84212
_cell_angle_beta   105.61108
_cell_angle_gamma  90.00000
_cell_volume       275.33794
_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
  Ba1 Ba 0.18432 0.18432 0.36863 1.00000
  Ba2 Ba 0.81568 0.81568 0.63137 1.00000
  Ba3 Ba 0.00000 0.50000 0.00000 1.00000
  Sn1 Sn 0.50000 0.00000 0.00000 1.00000
  Au1 Au 0.38090 0.57971 0.76180 1.00000
  Au2 Au 0.61910 0.42029 0.23820 1.00000
  Au3 Au 0.61910 0.81791 0.23820 1.00000
  Au4 Au 0.38090 0.18209 0.76180 1.00000
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