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BaSn3Au

Alexandria ALEX

Alex-ID: agm017309480 · Space group: Cmcm (#63)

Basic Information

Formula
BaSn3Au
Alex-ID
agm017309480
Elements
3
Sites
10
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
296.53
ų
Cell a
6.7801
Å
Cell b
7.1373
Å
Cell c
6.7757
Å
α angle
90.00
°
β angle
115.26
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaSn3Au
Ba
2.00 · 20.0%
Sn
6.00 · 60.0%
Au
2.00 · 20.0%

Energy & Stability

Energy above hull
0.0074
eV/atom
Formation energy
-0.5030
eV/atom
Corrected total energy
-39.4475
eV
Raw total energy
-39.4475
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.0016
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_248_spg63

Decomposition

BaSn3Au

Computed at

2024-12-20 14:21:53

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: agm017309480).

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 agm017309480
data_agm017309480
_cell_length_a     6.78006
_cell_length_b     7.13734
_cell_length_c     6.77570
_cell_angle_alpha  90.00000
_cell_angle_beta   115.26243
_cell_angle_gamma  90.00000
_cell_volume       296.52871
_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 0.24139 0.25000 0.25846 1.00000
  Ba2 Ba 0.75861 0.75000 0.74154 1.00000
  Sn1 Sn 0.86584 0.25000 0.63465 1.00000
  Sn2 Sn 0.13416 0.75000 0.36535 1.00000
  Sn3 Sn 0.26750 0.99995 0.76748 1.00000
  Sn4 Sn 0.26750 0.50005 0.76748 1.00000
  Sn5 Sn 0.73250 0.00005 0.23252 1.00000
  Sn6 Sn 0.73250 0.49995 0.23252 1.00000
  Au1 Au 0.62641 0.25000 0.87321 1.00000
  Au2 Au 0.37359 0.75000 0.12679 1.00000
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