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Ba8GaSn2

Alexandria ALEX

Alex-ID: agm003528697 · Space group: C2/m (#12)

Basic Information

Formula
Ba8GaSn2
Alex-ID
agm003528697
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
503.95
ų
Cell a
5.9418
Å
Cell b
8.1085
Å
Cell c
11.2615
Å
α angle
105.08
°
β angle
105.30
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba8GaSn2
Ba
8.00 · 72.7%
Ga
1.00 · 9.1%
Sn
2.00 · 18.2%

Energy & Stability

Energy above hull
0.0482
eV/atom
Formation energy
-0.3584
eV/atom
Corrected total energy
-30.3596
eV
Raw total energy
-30.3596
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.8570
Total magnetisation
-0.0003
μB

Additional Information

Prototype ID

AB2C8_259_spg8

Decomposition

Ba4Ga Ba2Sn

Computed at

2022-03-15 07:59:46.219191

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: agm003528697).

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 agm003528697
data_agm003528697
_cell_length_a     5.94176
_cell_length_b     8.10848
_cell_length_c     11.26146
_cell_angle_alpha  105.07917
_cell_angle_beta   105.29622
_cell_angle_gamma  90.00000
_cell_volume       503.94761
_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 0.40688 0.56581 0.81377 1.00000
  Ba2 Ba 0.65860 0.95352 0.31721 1.00000
  Ba3 Ba 0.79102 0.69728 0.58205 1.00000
  Ba4 Ba 0.97084 0.20394 0.94168 1.00000
  Ba5 Ba 0.20898 0.30272 0.41795 1.00000
  Ba6 Ba 0.34140 0.04648 0.68279 1.00000
  Ba7 Ba 0.59312 0.43419 0.18623 1.00000
  Ba8 Ba 0.02916 0.79606 0.05832 1.00000
  Ga1 Ga 0.50000 0.00000 0.00000 1.00000
  Sn1 Sn 0.81130 0.28182 0.62260 1.00000
  Sn2 Sn 0.18870 0.71818 0.37740 1.00000
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