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KGeBr3

Alexandria ALEX

Alex-ID: agm003084841 · Space group: P-1 (#2)

Basic Information

Formula
KGeBr3
Alex-ID
agm003084841
Elements
3
Sites
10
Space group
P-1 (#2)
Crystal system
triclinic
Volume
379.01
ų
Cell a
8.6640
Å
Cell b
4.9977
Å
Cell c
9.0766
Å
α angle
80.66
°
β angle
79.38
°
γ angle
82.36
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KGeBr3
K
2.00 · 20.0%
Ge
2.00 · 20.0%
Br
6.00 · 60.0%

Energy & Stability

Energy above hull
0.0317
eV/atom
Formation energy
-1.0212
eV/atom
Corrected total energy
-31.6888
eV
Raw total energy
-31.6888
eV

Electronic Structure

Indirect band gap
3.0853
eV
Direct band gap
3.2929
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_2733_spg2

Decomposition

KGeBr3

Computed at

2015-10-01 21:49:57

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: agm003084841).

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 agm003084841
data_agm003084841
_cell_length_a     8.66396
_cell_length_b     4.99767
_cell_length_c     9.07657
_cell_angle_alpha  80.66151
_cell_angle_beta   79.38356
_cell_angle_gamma  82.35817
_cell_volume       379.00554
_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
  K1 K 0.26283 0.16142 0.12775 1.00000
  K2 K 0.67986 0.55576 0.38653 1.00000
  Ge1 Ge 0.80437 0.53639 0.92222 1.00000
  Ge2 Ge 0.13829 0.18150 0.59233 1.00000
  Br1 Br 0.87040 0.13615 0.12690 1.00000
  Br2 Br 0.51596 0.62845 0.05733 1.00000
  Br3 Br 0.19143 0.47144 0.77727 1.00000
  Br4 Br 0.75127 0.24656 0.73716 1.00000
  Br5 Br 0.42679 0.08867 0.45738 1.00000
  Br6 Br 0.07238 0.58075 0.38725 1.00000
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