Navigation

HEAS Data Platform · Materials Science Database

K8GeBr4

Alexandria ALEX

Alex-ID: agm097809534 · Space group: Cm (#8)

Basic Information

Formula
K8GeBr4
Alex-ID
agm097809534
Elements
3
Sites
13
Space group
Cm (#8)
Crystal system
monoclinic
Volume
651.70
ų
Cell a
5.0209
Å
Cell b
12.5318
Å
Cell c
12.6258
Å
α angle
122.63
°
β angle
101.38
°
γ angle
78.48
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K8GeBr4
K
8.00 · 61.5%
Ge
1.00 · 7.7%
Br
4.00 · 30.8%

Energy & Stability

Energy above hull
0.1423
eV/atom
Formation energy
-0.9671
eV/atom
Corrected total energy
-32.6984
eV
Raw total energy
-32.6984
eV

Electronic Structure

Indirect band gap
0.2434
eV
Direct band gap
0.2524
eV
DOS at Fermi level
1.9674
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C8_1247_spg1

Decomposition

KGe K KBr

Computed at

2025-06-16 06:53:20

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: agm097809534).

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 agm097809534
data_agm097809534
_cell_length_a     5.02088
_cell_length_b     12.53182
_cell_length_c     12.62584
_cell_angle_alpha  122.62788
_cell_angle_beta   101.37809
_cell_angle_gamma  78.47728
_cell_volume       651.70105
_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 0.09110 0.97588 0.31148 1.00000
  K2 K 0.89429 0.24474 0.18566 1.00000
  K3 K 0.61714 0.21725 0.60505 1.00000
  K4 K 0.79256 0.83633 0.57651 1.00000
  K5 K 0.41681 0.47941 0.46735 1.00000
  K6 K 0.22709 0.50573 0.11446 1.00000
  K7 K 0.50856 0.83771 0.00400 1.00000
  K8 K 0.31718 0.09832 0.88721 1.00000
  Ge1 Ge 0.49377 0.13803 0.27870 1.00000
  Br1 Br 0.39030 0.77913 0.71613 1.00000
  Br2 Br 0.74122 0.29532 0.93236 1.00000
  Br3 Br 0.80354 0.56192 0.32414 1.00000
  Br4 Br 0.20645 0.03021 0.59695 1.00000
Get direct link