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K(GeBr3)2

Alexandria ALEX

Alex-ID: agm097863797 · Space group: P1 (#1)

Basic Information

Formula
K(GeBr3)2
Alex-ID
agm097863797
Elements
3
Sites
9
Space group
P1 (#1)
Crystal system
triclinic
Volume
377.15
ų
Cell a
8.7287
Å
Cell b
6.4397
Å
Cell c
8.4416
Å
α angle
83.03
°
β angle
73.17
°
γ angle
56.24
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K(GeBr3)2
K
1.00 · 11.1%
Ge
2.00 · 22.2%
Br
6.00 · 66.7%

Energy & Stability

Energy above hull
0.0970
eV/atom
Formation energy
-0.7484
eV/atom
Corrected total energy
-27.1094
eV
Raw total energy
-27.1094
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.2584
eV
DOS at Fermi level
3.9082
Total magnetisation
0.7805
μB

Additional Information

Prototype ID

AB2C6_21_spg1

Decomposition

KGeBr3 GeBr2 GeBr4

Computed at

2025-04-08 14:51:40

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: agm097863797).

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 agm097863797
data_agm097863797
_cell_length_a     8.72868
_cell_length_b     6.43973
_cell_length_c     8.44164
_cell_angle_alpha  83.02815
_cell_angle_beta   73.17429
_cell_angle_gamma  56.24158
_cell_volume       377.14630
_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 0.36915 0.66160 0.35203 1.00000
  Ge1 Ge 0.76574 0.82124 0.94028 1.00000
  Ge2 Ge 0.77561 0.77001 0.47395 1.00000
  Br1 Br 0.73153 0.46405 0.00744 1.00000
  Br2 Br 0.75656 0.40661 0.50860 1.00000
  Br3 Br 0.04208 0.66228 0.21383 1.00000
  Br4 Br 0.03669 0.61219 0.65854 1.00000
  Br5 Br 0.50711 0.05512 0.32929 1.00000
  Br6 Br 0.51552 0.04690 0.76606 1.00000
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