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Ba3(SnGe)2

Alexandria ALEX

Alex-ID: agm005555052 · Space group: Immm (#71)

Basic Information

Formula
Ba3(SnGe)2
Alex-ID
agm005555052
Elements
3
Sites
7
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
246.95
ų
Cell a
4.6229
Å
Cell b
5.2022
Å
Cell c
10.8421
Å
α angle
103.88
°
β angle
102.31
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba3(SnGe)2
Ba
3.00 · 42.9%
Sn
2.00 · 28.6%
Ge
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0503
eV/atom
Formation energy
-0.5799
eV/atom
Corrected total energy
-27.0679
eV
Raw total energy
-27.0679
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0066
eV
DOS at Fermi level
3.7748
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C3_33_spg71

Decomposition

BaSn BaGe2

Computed at

2023-06-06 23:31:54.055678

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: agm005555052).

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 agm005555052
data_agm005555052
_cell_length_a     4.62287
_cell_length_b     5.20218
_cell_length_c     10.84212
_cell_angle_alpha  103.88099
_cell_angle_beta   102.30939
_cell_angle_gamma  90.00001
_cell_volume       246.94844
_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
  Ba2 Ba 0.67911 0.17911 0.35822 1.00000
  Ba3 Ba 0.32089 0.82089 0.64178 1.00000
  Sn1 Sn 0.13976 0.63976 0.27952 1.00000
  Sn2 Sn 0.86024 0.36024 0.72048 1.00000
  Ge1 Ge 0.56321 0.56321 0.12641 1.00000
  Ge2 Ge 0.43679 0.43679 0.87359 1.00000
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