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BaSnAu11

Alexandria ALEX

Alex-ID: agm005697657 · Space group: C2/m (#12)

Basic Information

Formula
BaSnAu11
Alex-ID
agm005697657
Elements
3
Sites
13
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
271.07
ų
Cell a
5.6177
Å
Cell b
7.6366
Å
Cell c
7.1726
Å
α angle
83.51
°
β angle
66.95
°
γ angle
73.22
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaSnAu11
Ba
1.00 · 7.7%
Sn
1.00 · 7.7%
Au
11.00 · 84.6%

Energy & Stability

Energy above hull
0.0280
eV/atom
Formation energy
-0.2013
eV/atom
Corrected total energy
-44.5930
eV
Raw total energy
-44.5930
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.5843
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC11_5_spg12

Decomposition

BaAu5 SnAu Au

Computed at

2023-06-29 16:05:17.171110

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: agm005697657).

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 agm005697657
data_agm005697657
_cell_length_a     5.61772
_cell_length_b     7.63664
_cell_length_c     7.17258
_cell_angle_alpha  83.50761
_cell_angle_beta   66.94522
_cell_angle_gamma  73.21783
_cell_volume       271.07220
_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 0.00000 0.00000 0.00000 1.00000
  Sn1 Sn 0.50000 0.50000 0.00000 1.00000
  Au1 Au 0.30775 0.21583 0.21840 1.00000
  Au2 Au 0.69225 0.78417 0.78160 1.00000
  Au3 Au 0.47385 0.78417 0.21840 1.00000
  Au4 Au 0.52615 0.21583 0.78160 1.00000
  Au5 Au 0.31144 0.65135 0.63157 1.00000
  Au6 Au 0.68856 0.34865 0.36843 1.00000
  Au7 Au 0.05699 0.34865 0.63157 1.00000
  Au8 Au 0.94301 0.65135 0.36843 1.00000
  Au9 Au 0.00000 0.50000 0.00000 1.00000
  Au10 Au 0.50000 0.00000 0.50000 1.00000
  Au11 Au 0.00000 0.00000 0.50000 1.00000
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