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Ba6Ge2I3Cl

Alexandria ALEX

Alex-ID: agm004595643 · Space group: C2/m (#12)

Basic Information

Formula
Ba6Ge2I3Cl
Alex-ID
agm004595643
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
523.72
ų
Cell a
4.8923
Å
Cell b
10.1035
Å
Cell c
11.3045
Å
α angle
105.86
°
β angle
102.50
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba6Ge2I3Cl
Ba
6.00 · 50.0%
Ge
2.00 · 16.7%
I
3.00 · 25.0%
Cl
1.00 · 8.3%

Energy & Stability

Energy above hull
0.0369
eV/atom
Formation energy
-1.3001
eV/atom
Corrected total energy
-42.2769
eV
Raw total energy
-42.2769
eV

Electronic Structure

Indirect band gap
0.0258
eV
Direct band gap
0.0258
eV
DOS at Fermi level
3.7324
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_28_spg12

Decomposition

Ba2Ge Ba3GeI2 BaCl2

Computed at

2022-06-27 01:49:58.740411

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: agm004595643).

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 agm004595643
data_agm004595643
_cell_length_a     4.89229
_cell_length_b     10.10354
_cell_length_c     11.30453
_cell_angle_alpha  105.86356
_cell_angle_beta   102.49687
_cell_angle_gamma  90.00000
_cell_volume       523.71990
_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 0.33358 0.88691 0.66717 1.00000
  Ba2 Ba 0.67722 0.55485 0.35444 1.00000
  Ba3 Ba 0.66642 0.11309 0.33283 1.00000
  Ba4 Ba 0.01534 0.23999 0.03068 1.00000
  Ba5 Ba 0.98466 0.76001 0.96932 1.00000
  Ba6 Ba 0.32278 0.44515 0.64556 1.00000
  Ge1 Ge 0.83912 0.67951 0.67825 1.00000
  Ge2 Ge 0.16088 0.32049 0.32175 1.00000
  I1 I 0.50000 0.50000 0.00000 1.00000
  I2 I 0.83960 0.17075 0.67919 1.00000
  I3 I 0.16040 0.82925 0.32081 1.00000
  Cl1 Cl 0.50000 0.00000 0.00000 1.00000
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