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BaGa2Sn

Alexandria ALEX

Alex-ID: agm005694901 · Space group: Pnma (#62)

Basic Information

Formula
BaGa2Sn
Alex-ID
agm005694901
Elements
3
Sites
16
Space group
Pnma (#62)
Crystal system
orthorhombic
Volume
448.44
ų
Cell a
4.7522
Å
Cell b
7.8067
Å
Cell c
12.0878
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaGa2Sn
Ba
4.00 · 25.0%
Ga
8.00 · 50.0%
Sn
4.00 · 25.0%

Energy & Stability

Energy above hull
0.0456
eV/atom
Formation energy
-0.4486
eV/atom
Corrected total energy
-55.1138
eV
Raw total energy
-55.1138
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0617
eV
DOS at Fermi level
4.9802
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_469_spg62

Decomposition

BaSn2 BaGa4

Computed at

2023-07-12 02:03:19.380917

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: agm005694901).

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 agm005694901
data_agm005694901
_cell_length_a     4.75217
_cell_length_b     7.80666
_cell_length_c     12.08777
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       448.43971
_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 0.75000 0.36339 0.36693 1.00000
  Ba2 Ba 0.25000 0.63661 0.63307 1.00000
  Ba3 Ba 0.75000 0.86339 0.13307 1.00000
  Ba4 Ba 0.25000 0.13661 0.86693 1.00000
  Ga1 Ga 0.25000 0.03022 0.34121 1.00000
  Ga2 Ga 0.75000 0.96978 0.65879 1.00000
  Ga3 Ga 0.25000 0.53022 0.15879 1.00000
  Ga4 Ga 0.75000 0.46978 0.84121 1.00000
  Ga5 Ga 0.25000 0.18205 0.15040 1.00000
  Ga6 Ga 0.75000 0.81795 0.84960 1.00000
  Ga7 Ga 0.25000 0.68205 0.34960 1.00000
  Ga8 Ga 0.75000 0.31795 0.65040 1.00000
  Sn1 Sn 0.75000 0.35212 0.06746 1.00000
  Sn2 Sn 0.25000 0.64788 0.93254 1.00000
  Sn3 Sn 0.75000 0.85212 0.43254 1.00000
  Sn4 Sn 0.25000 0.14788 0.56746 1.00000
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