Navigation

HEAS Data Platform · Materials Science Database

Ba3(GaSn2)2

Alexandria ALEX

Alex-ID: agm005604527 · Space group: C2/m (#12)

Basic Information

Formula
Ba3(GaSn2)2
Alex-ID
agm005604527
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
304.87
ų
Cell a
4.6930
Å
Cell b
7.1094
Å
Cell c
9.7024
Å
α angle
93.69
°
β angle
90.00
°
γ angle
109.27
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba3(GaSn2)2
Ba
3.00 · 33.3%
Ga
2.00 · 22.2%
Sn
4.00 · 44.4%

Energy & Stability

Energy above hull
0.0199
eV/atom
Formation energy
-0.5597
eV/atom
Corrected total energy
-32.8755
eV
Raw total energy
-32.8755
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0437
eV
DOS at Fermi level
4.8320
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_728_spg12

Decomposition

BaGaSn Ba3Sn5 BaGa4

Computed at

2023-06-27 01:17:32.430427

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: agm005604527).

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 agm005604527
data_agm005604527
_cell_length_a     4.69302
_cell_length_b     7.10942
_cell_length_c     9.70242
_cell_angle_alpha  93.68997
_cell_angle_beta   90.00005
_cell_angle_gamma  109.27224
_cell_volume       304.86613
_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 0.66141 0.32282 0.66209 1.00000
  Ba2 Ba 0.00000 0.00000 0.00000 1.00000
  Ba3 Ba 0.33859 0.67718 0.33791 1.00000
  Ga1 Ga 0.57447 0.14894 0.24290 1.00000
  Ga2 Ga 0.42553 0.85106 0.75710 1.00000
  Sn1 Sn 0.74115 0.48229 0.08909 1.00000
  Sn2 Sn 0.25885 0.51771 0.91091 1.00000
  Sn3 Sn 0.92226 0.84451 0.60135 1.00000
  Sn4 Sn 0.07774 0.15549 0.39865 1.00000
Get direct link