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Ba3Si2Ge3

Alexandria ALEX

Alex-ID: agm003329907 · Space group: Cmcm (#63)

Basic Information

Formula
Ba3Si2Ge3
Alex-ID
agm003329907
Elements
3
Sites
16
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
458.74
ų
Cell a
4.8632
Å
Cell b
6.8374
Å
Cell c
14.7611
Å
α angle
90.00
°
β angle
90.00
°
γ angle
110.83
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba3Si2Ge3
Ba
6.00 · 37.5%
Si
4.00 · 25.0%
Ge
6.00 · 37.5%

Energy & Stability

Energy above hull
0.1041
eV/atom
Formation energy
-0.3867
eV/atom
Corrected total energy
-67.1196
eV
Raw total energy
-67.1196
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0113
eV
DOS at Fermi level
4.5937
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C3_127_spg63

Decomposition

Ba3Ge5 Ba3Si5

Computed at

2022-01-23 00:28:21.456838

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: agm003329907).

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 agm003329907
data_agm003329907
_cell_length_a     4.86317
_cell_length_b     6.83742
_cell_length_c     14.76113
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  110.83202
_cell_volume       458.74330
_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 0.92655 0.85310 0.39279 1.00000
  Ba2 Ba 0.07345 0.14690 0.89279 1.00000
  Ba3 Ba 0.92655 0.85310 0.10721 1.00000
  Ba4 Ba 0.07345 0.14690 0.60721 1.00000
  Ba5 Ba 0.64066 0.28132 0.25000 1.00000
  Ba6 Ba 0.35934 0.71868 0.75000 1.00000
  Si1 Si 0.78341 0.56682 0.89357 1.00000
  Si2 Si 0.21659 0.43318 0.39357 1.00000
  Si3 Si 0.78341 0.56682 0.60643 1.00000
  Si4 Si 0.21659 0.43318 0.10643 1.00000
  Ge1 Ge 0.67659 0.35317 0.46404 1.00000
  Ge2 Ge 0.32341 0.64683 0.96404 1.00000
  Ge3 Ge 0.67659 0.35317 0.03596 1.00000
  Ge4 Ge 0.32341 0.64683 0.53596 1.00000
  Ge5 Ge 0.34076 0.68153 0.25000 1.00000
  Ge6 Ge 0.65924 0.31847 0.75000 1.00000
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