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KGe

Alexandria ALEX

Alex-ID: agm004466014 · Space group: Immm (#71)

Alexandria Database API

Basic Information

Formula
KGe
Alex-ID
agm004466014
Elements
2
Sites
12
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
383.55
ų
Cell a
3.8933
Å
Cell b
5.7708
Å
Cell c
17.0718
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KGe
K
6.00 · 50.0%
Ge
6.00 · 50.0%

Energy & Stability

Energy above hull
0.2626
eV/atom
Formation energy
0.0434
eV/atom
Corrected total energy
-33.7966
eV
Raw total energy
-33.7966
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.1845
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB_2433_spg71

Decomposition

KGe

Computed at

2022-05-30 07:33:02.763475

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: agm004466014).

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 agm004466014
data_agm004466014
_cell_length_a     3.89327
_cell_length_b     5.77077
_cell_length_c     17.07180
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       383.55496
_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 0.00000 0.00000 0.68375 1.00000
  K2 K 0.00000 0.00000 0.31625 1.00000
  K3 K 0.50000 0.50000 0.18375 1.00000
  K4 K 0.50000 0.50000 0.81625 1.00000
  K5 K 0.50000 0.00000 0.50000 1.00000
  K6 K 0.00000 0.50000 0.00000 1.00000
  Ge1 Ge 0.00000 0.00000 0.89529 1.00000
  Ge2 Ge 0.00000 0.00000 0.10471 1.00000
  Ge3 Ge 0.50000 0.50000 0.39529 1.00000
  Ge4 Ge 0.50000 0.50000 0.60471 1.00000
  Ge5 Ge 0.00000 0.50000 0.50000 1.00000
  Ge6 Ge 0.50000 0.00000 0.00000 1.00000
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