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Ba3(SnGe)4

Alexandria ALEX

Alex-ID: agm010022963 · Space group: Immm (#71)

Basic Information

Formula
Ba3(SnGe)4
Alex-ID
agm010022963
Elements
3
Sites
11
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
345.41
ų
Cell a
13.7595
Å
Cell b
13.7595
Å
Cell c
13.7595
Å
α angle
158.99
°
β angle
158.28
°
γ angle
30.40
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba3(SnGe)4
Ba
3.00 · 27.3%
Sn
4.00 · 36.4%
Ge
4.00 · 36.4%

Energy & Stability

Energy above hull
0.0853
eV/atom
Formation energy
-0.3787
eV/atom
Corrected total energy
-44.4146
eV
Raw total energy
-44.4146
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0068
eV
DOS at Fermi level
5.8051
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C4_56_spg71

Decomposition

BaGe2 BaSn2 Ge

Computed at

2024-04-17 18:11:58.373594

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: agm010022963).

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 agm010022963
data_agm010022963
_cell_length_a     13.75955
_cell_length_b     13.75955
_cell_length_c     13.75955
_cell_angle_alpha  158.98654
_cell_angle_beta   158.28423
_cell_angle_gamma  30.39849
_cell_volume       345.41164
_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 0.65021 0.65021 0.00000 1.00000
  Ba2 Ba 0.34979 0.34979 0.00000 1.00000
  Ba3 Ba 0.00000 0.50000 0.50000 1.00000
  Sn1 Sn 0.20161 0.20161 0.00000 1.00000
  Sn2 Sn 0.55425 0.05425 0.50000 1.00000
  Sn3 Sn 0.44575 0.94575 0.50000 1.00000
  Sn4 Sn 0.79839 0.79839 0.00000 1.00000
  Ge1 Ge 0.74694 0.24694 0.50000 1.00000
  Ge2 Ge 0.90335 0.90335 0.00000 1.00000
  Ge3 Ge 0.09665 0.09665 0.00000 1.00000
  Ge4 Ge 0.25306 0.75306 0.50000 1.00000
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