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BaGeCl4

Alexandria ALEX

Alex-ID: agm003733440 · Space group: P2_1/m (#11)

Basic Information

Formula
BaGeCl4
Alex-ID
agm003733440
Elements
3
Sites
12
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
474.86
ų
Cell a
5.8920
Å
Cell b
8.4455
Å
Cell c
9.8672
Å
α angle
90.00
°
β angle
90.00
°
γ angle
104.73
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaGeCl4
Ba
2.00 · 16.7%
Ge
2.00 · 16.7%
Cl
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0401
eV/atom
Formation energy
-2.0313
eV/atom
Corrected total energy
-47.4871
eV
Raw total energy
-47.4871
eV

Electronic Structure

Indirect band gap
3.5785
eV
Direct band gap
3.6306
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_1132_spg11

Decomposition

GeCl2 BaCl2

Computed at

2022-04-18 09:19:11.816879

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: agm003733440).

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 agm003733440
data_agm003733440
_cell_length_a     5.89200
_cell_length_b     8.44548
_cell_length_c     9.86724
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  104.73307
_cell_volume       474.85811
_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 0.05715 0.63252 0.75000 1.00000
  Ba2 Ba 0.94285 0.36748 0.25000 1.00000
  Ge1 Ge 0.80499 0.09039 0.75000 1.00000
  Ge2 Ge 0.19501 0.90961 0.25000 1.00000
  Cl1 Cl 0.58687 0.71290 0.75000 1.00000
  Cl2 Cl 0.41313 0.28710 0.25000 1.00000
  Cl3 Cl 0.16810 0.02529 0.75000 1.00000
  Cl4 Cl 0.83190 0.97471 0.25000 1.00000
  Cl5 Cl 0.08299 0.69720 0.07391 1.00000
  Cl6 Cl 0.91701 0.30280 0.57391 1.00000
  Cl7 Cl 0.08299 0.69720 0.42609 1.00000
  Cl8 Cl 0.91701 0.30280 0.92609 1.00000
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