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K(CdGa)2

Alexandria ALEX

Alex-ID: agm002986014 · Space group: P4/mbm (#127)

Alexandria Database API

Basic Information

Formula
K(CdGa)2
Alex-ID
agm002986014
Elements
3
Sites
10
Space group
P4/mbm (#127)
Crystal system
tetragonal
Volume
243.57
ų
Cell a
9.0007
Å
Cell b
9.0007
Å
Cell c
3.0066
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K(CdGa)2
K
2.00 · 20.0%
Ga
4.00 · 40.0%
Cd
4.00 · 40.0%

Energy & Stability

Energy above hull
0.1231
eV/atom
Formation energy
-0.0074
eV/atom
Corrected total energy
-18.0903
eV
Raw total energy
-18.0903
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0622
eV
DOS at Fermi level
3.0795
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_10_spg127

Decomposition

K3Ga13 K3Cd16 KGa3

Computed at

2016-12-24 20:47:56

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: agm002986014).

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 agm002986014
data_agm002986014
_cell_length_a     9.00074
_cell_length_b     9.00074
_cell_length_c     3.00658
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       243.57296
_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
  K2 K 0.50000 0.50000 0.00000 1.00000
  Ga1 Ga 0.15620 0.65620 0.50000 1.00000
  Ga2 Ga 0.65620 0.84380 0.50000 1.00000
  Ga3 Ga 0.84380 0.34380 0.50000 1.00000
  Ga4 Ga 0.34380 0.15620 0.50000 1.00000
  Cd1 Cd 0.36375 0.86375 0.00000 1.00000
  Cd2 Cd 0.86375 0.63625 0.00000 1.00000
  Cd3 Cd 0.63625 0.13625 0.00000 1.00000
  Cd4 Cd 0.13625 0.36375 0.00000 1.00000
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