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K3Ge2

Alexandria ALEX

Alex-ID: agm003287906 · Space group: Fdd2 (#43)

Basic Information

Formula
K3Ge2
Alex-ID
agm003287906
Elements
2
Sites
10
Space group
Fdd2 (#43)
Crystal system
orthorhombic
Volume
371.55
ų
Cell a
4.2273
Å
Cell b
6.9418
Å
Cell c
13.4595
Å
α angle
87.26
°
β angle
80.97
°
γ angle
72.27
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K3Ge2
K
6.00 · 60.0%
Ge
4.00 · 40.0%

Energy & Stability

Energy above hull
0.1494
eV/atom
Formation energy
-0.0260
eV/atom
Corrected total energy
-25.3426
eV
Raw total energy
-25.3426
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.4750
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

A2B3_110_spg43

Decomposition

KGe K

Computed at

2022-01-15 15:00:26.491206

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: agm003287906).

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 agm003287906
data_agm003287906
_cell_length_a     4.22728
_cell_length_b     6.94180
_cell_length_c     13.45954
_cell_angle_alpha  87.25939
_cell_angle_beta   80.96507
_cell_angle_gamma  72.27313
_cell_volume       371.54749
_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 0.77066 0.68008 0.78734 1.00000
  K2 K 0.23808 0.31992 0.21266 1.00000
  K3 K 0.30800 0.18008 0.71266 1.00000
  K4 K 0.20074 0.81992 0.28734 1.00000
  K5 K 0.98278 0.00000 1.00000 1.00000
  K6 K 0.73278 0.50000 0.50000 1.00000
  Ge1 Ge 0.30810 0.43808 0.95420 1.00000
  Ge2 Ge 0.70038 0.56192 0.04580 1.00000
  Ge3 Ge 0.01229 0.93808 0.54580 1.00000
  Ge4 Ge 0.49618 0.06192 0.45420 1.00000
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