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Ba3(SnGe)4

Alexandria ALEX

Alex-ID: agm009872016 · Space group: Immm (#71)

Basic Information

Formula
Ba3(SnGe)4
Alex-ID
agm009872016
Elements
3
Sites
11
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
344.96
ų
Cell a
14.8265
Å
Cell b
14.8265
Å
Cell c
5.0061
Å
α angle
80.25
°
β angle
80.25
°
γ angle
18.55
°

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
0.0609
eV/atom
Formation energy
-0.4031
eV/atom
Corrected total energy
-44.6834
eV
Raw total energy
-44.6834
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0310
eV
DOS at Fermi level
3.0379
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C4_55_spg71

Decomposition

BaGe2 BaSn2 Ge

Computed at

2024-03-26 01:16:57.883902

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: agm009872016).

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 agm009872016
data_agm009872016
_cell_length_a     14.82647
_cell_length_b     14.82647
_cell_length_c     5.00614
_cell_angle_alpha  80.25196
_cell_angle_beta   80.25196
_cell_angle_gamma  18.55330
_cell_volume       344.96358
_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 0.35776 0.35776 0.64248 1.00000
  Ba2 Ba 0.64224 0.64224 0.35752 1.00000
  Ba3 Ba 0.00000 0.00000 0.50000 1.00000
  Sn1 Sn 0.90601 0.90601 0.09416 1.00000
  Sn2 Sn 0.75061 0.75061 0.74943 1.00000
  Sn3 Sn 0.24939 0.24939 0.25057 1.00000
  Sn4 Sn 0.09399 0.09399 0.90584 1.00000
  Ge1 Ge 0.45572 0.45572 0.04507 1.00000
  Ge2 Ge 0.54428 0.54428 0.95493 1.00000
  Ge3 Ge 0.19325 0.19325 0.80680 1.00000
  Ge4 Ge 0.80675 0.80675 0.19320 1.00000
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