Navigation

HEAS Data Platform · Materials Science Database

K(Cd2Ge)2

Alexandria ALEX

Alex-ID: agm003461236 · Space group: Cmmm (#65)

Alexandria Database API

Basic Information

Formula
K(Cd2Ge)2
Alex-ID
agm003461236
Elements
3
Sites
7
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
169.57
ų
Cell a
4.5975
Å
Cell b
4.6043
Å
Cell c
8.3349
Å
α angle
106.03
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K(Cd2Ge)2
K
1.00 · 14.3%
Cd
4.00 · 57.1%
Ge
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0474
eV/atom
Formation energy
-0.0517
eV/atom
Corrected total energy
-14.3928
eV
Raw total energy
-14.3928
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.3405
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_971_spg65

Decomposition

K3Cd16 KCd11 K4Cd2Ge21

Computed at

2022-02-28 19:44:43.141444

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: agm003461236).

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 agm003461236
data_agm003461236
_cell_length_a     4.59753
_cell_length_b     4.60426
_cell_length_c     8.33495
_cell_angle_alpha  106.03368
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       169.57258
_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 0.00000 1.00000
  Cd1 Cd 0.50000 0.82070 0.64139 1.00000
  Cd2 Cd 0.00000 0.68429 0.36859 1.00000
  Cd3 Cd 0.50000 0.17930 0.35861 1.00000
  Cd4 Cd 0.00000 0.31571 0.63141 1.00000
  Ge1 Ge 0.50000 0.58093 0.16186 1.00000
  Ge2 Ge 0.50000 0.41907 0.83814 1.00000
Get direct link