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BaSiGe

Alexandria ALEX

Alex-ID: agm005603585 · Space group: Pmmm (#47)

Basic Information

Formula
BaSiGe
Alex-ID
agm005603585
Elements
3
Sites
6
Space group
Pmmm (#47)
Crystal system
orthorhombic
Volume
169.39
ų
Cell a
4.1237
Å
Cell b
4.9504
Å
Cell c
8.2976
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaSiGe
Ba
2.00 · 33.3%
Si
2.00 · 33.3%
Ge
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0459
eV/atom
Formation energy
-0.4006
eV/atom
Corrected total energy
-26.3296
eV
Raw total energy
-26.3296
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0012
eV
DOS at Fermi level
2.3758
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_134_spg47

Decomposition

BaSi2 BaGe2

Computed at

2023-06-19 12:27:19.215618

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: agm005603585).

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 agm005603585
data_agm005603585
_cell_length_a     4.12375
_cell_length_b     4.95036
_cell_length_c     8.29764
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       169.38841
_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 0.50000 0.50000 0.50000 1.00000
  Ba2 Ba 0.00000 0.50000 0.00000 1.00000
  Si1 Si 0.50000 0.00000 0.14341 1.00000
  Si2 Si 0.50000 0.00000 0.85659 1.00000
  Ge1 Ge 0.00000 0.00000 0.69130 1.00000
  Ge2 Ge 0.00000 0.00000 0.30870 1.00000
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