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Ba(GeCl3)2

Alexandria ALEX

Alex-ID: agm097576320 · Space group: P1 (#1)

Basic Information

Formula
Ba(GeCl3)2
Alex-ID
agm097576320
Elements
3
Sites
9
Space group
P1 (#1)
Crystal system
triclinic
Volume
296.33
ų
Cell a
5.5070
Å
Cell b
5.3833
Å
Cell c
11.8572
Å
α angle
86.60
°
β angle
100.92
°
γ angle
60.73
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba(GeCl3)2
Ba
1.00 · 11.1%
Ge
2.00 · 22.2%
Cl
6.00 · 66.7%

Energy & Stability

Energy above hull
0.0461
eV/atom
Formation energy
-1.7314
eV/atom
Corrected total energy
-34.2628
eV
Raw total energy
-34.2628
eV

Electronic Structure

Indirect band gap
3.6686
eV
Direct band gap
3.7839
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_679_spg12

Decomposition

GeCl2 BaCl2

Computed at

2025-04-08 13:32:10

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: agm097576320).

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 agm097576320
data_agm097576320
_cell_length_a     5.50698
_cell_length_b     5.38331
_cell_length_c     11.85722
_cell_angle_alpha  86.60383
_cell_angle_beta   100.91680
_cell_angle_gamma  60.73460
_cell_volume       296.33371
_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 0.47415 0.70479 0.24428 1.00000
  Ge1 Ge 0.76476 0.79030 0.94255 1.00000
  Ge2 Ge 0.88346 0.74593 0.64203 1.00000
  Cl1 Cl 0.39615 0.70734 0.96810 1.00000
  Cl2 Cl 0.64909 0.56466 0.51804 1.00000
  Cl3 Cl 0.07360 0.43669 0.13026 1.00000
  Cl4 Cl 0.94648 0.42593 0.82470 1.00000
  Cl5 Cl 0.83612 0.01967 0.29486 1.00000
  Cl6 Cl 0.47619 0.10470 0.68518 1.00000
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