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CsK2Ge

Alexandria ALEX

Alex-ID: agm003618878 · Space group: P2_1/c (#14)

Basic Information

Formula
CsK2Ge
Alex-ID
agm003618878
Elements
3
Sites
16
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
965.24
ų
Cell a
8.5529
Å
Cell b
11.6332
Å
Cell c
10.3730
Å
α angle
110.73
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsK2Ge
Cs
4.00 · 25.0%
K
8.00 · 50.0%
Ge
4.00 · 25.0%

Energy & Stability

Energy above hull
0.1152
eV/atom
Formation energy
-0.0017
eV/atom
Corrected total energy
-30.7394
eV
Raw total energy
-30.7394
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0090
eV
DOS at Fermi level
13.7006
Total magnetisation
0.8264
μB

Additional Information

Prototype ID

ABC2_7901_spg14

Decomposition

K CsGe

Computed at

2022-04-14 16:22:41.323645

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: agm003618878).

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 agm003618878
data_agm003618878
_cell_length_a     8.55292
_cell_length_b     11.63321
_cell_length_c     10.37297
_cell_angle_alpha  110.73412
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       965.24343
_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
  Cs1 Cs 0.50165 0.20758 0.57090 1.00000
  Cs2 Cs 0.00165 0.29242 0.42910 1.00000
  Cs3 Cs 0.49835 0.79242 0.42910 1.00000
  Cs4 Cs 0.99835 0.70758 0.57090 1.00000
  K1 K 0.68180 0.99642 0.15149 1.00000
  K2 K 0.18180 0.50358 0.84851 1.00000
  K3 K 0.31820 0.00358 0.84851 1.00000
  K4 K 0.81820 0.49642 0.15149 1.00000
  K5 K 0.62420 0.63021 0.82760 1.00000
  K6 K 0.12420 0.86979 0.17240 1.00000
  K7 K 0.37580 0.36979 0.17240 1.00000
  K8 K 0.87580 0.13021 0.82760 1.00000
  Ge1 Ge 0.63160 0.49134 0.46696 1.00000
  Ge2 Ge 0.13160 0.00866 0.53304 1.00000
  Ge3 Ge 0.36840 0.50866 0.53304 1.00000
  Ge4 Ge 0.86840 0.99134 0.46696 1.00000
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