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K2Ge

Alexandria ALEX

Alex-ID: agm002089132 · Space group: P2_1/m (#11)

Basic Information

Formula
K2Ge
Alex-ID
agm002089132
Elements
2
Sites
6
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
253.12
ų
Cell a
5.7848
Å
Cell b
4.1106
Å
Cell c
11.0328
Å
α angle
90.00
°
β angle
105.25
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K2Ge
K
4.00 · 66.7%
Ge
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0904
eV/atom
Formation energy
-0.0557
eV/atom
Corrected total energy
-13.9779
eV
Raw total energy
-13.9779
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0681
eV
DOS at Fermi level
3.8305
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2_283_spg63

Decomposition

KGe K

Computed at

2021-11-10 17:46:59.946031

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: agm002089132).

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 agm002089132
data_agm002089132
_cell_length_a     5.78482
_cell_length_b     4.11059
_cell_length_c     11.03282
_cell_angle_alpha  90.00000
_cell_angle_beta   105.24585
_cell_angle_gamma  90.00000
_cell_volume       253.11634
_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 0.92744 0.47425 0.85434 1.00000
  K2 K 0.07256 0.97425 0.14566 1.00000
  K3 K 0.67899 0.98293 0.35786 1.00000
  K4 K 0.32101 0.48293 0.64214 1.00000
  Ge1 Ge 0.46167 0.97712 0.92935 1.00000
  Ge2 Ge 0.53833 0.47712 0.07065 1.00000
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