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BaGa3Sn

Alexandria ALEX

Alex-ID: agm069102059 · Space group: I-4m2 (#119)

Basic Information

Formula
BaGa3Sn
Alex-ID
agm069102059
Elements
3
Sites
5
Space group
I-4m2 (#119)
Crystal system
tetragonal
Volume
128.27
ų
Cell a
4.8489
Å
Cell b
4.8489
Å
Cell c
6.4408
Å
α angle
67.95
°
β angle
112.05
°
γ angle
89.84
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaGa3Sn
Ba
1.00 · 20.0%
Ga
3.00 · 60.0%
Sn
1.00 · 20.0%

Energy & Stability

Energy above hull
0.0278
eV/atom
Formation energy
-0.3913
eV/atom
Corrected total energy
-16.9701
eV
Raw total energy
-16.9701
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.0609
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_1040_spg5

Decomposition

BaSn5 BaSn2 BaGa4

Computed at

2025-04-15 00:36:10

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: agm069102059).

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 agm069102059
data_agm069102059
_cell_length_a     4.84890
_cell_length_b     4.84890
_cell_length_c     6.44083
_cell_angle_alpha  67.95491
_cell_angle_beta   112.04509
_cell_angle_gamma  89.84213
_cell_volume       128.27067
_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 0.00014 0.00014 0.50000 1.00000
  Ga1 Ga 0.38065 0.61934 0.26240 1.00000
  Ga2 Ga 0.61934 0.38065 0.73760 1.00000
  Ga3 Ga 0.74951 0.74951 0.00000 1.00000
  Sn1 Sn 0.25057 0.25057 0.00000 1.00000
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