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K(Cd3Ga)3

Alexandria ALEX

Alex-ID: agm006015684 · Space group: C2/m (#12)

Basic Information

Formula
K(Cd3Ga)3
Alex-ID
agm006015684
Elements
3
Sites
13
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
304.79
ų
Cell a
5.9251
Å
Cell b
7.6778
Å
Cell c
7.7711
Å
α angle
82.09
°
β angle
67.59
°
γ angle
68.84
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K(Cd3Ga)3
K
1.00 · 7.7%
Cd
9.00 · 69.2%
Ga
3.00 · 23.1%

Energy & Stability

Energy above hull
0.0581
eV/atom
Formation energy
-0.0089
eV/atom
Corrected total energy
-18.6178
eV
Raw total energy
-18.6178
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0598
eV
DOS at Fermi level
3.6205
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C9_320_spg12

Decomposition

KGa7 KCd11 Cd

Computed at

2023-08-09 17:29:32.554215

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: agm006015684).

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 agm006015684
data_agm006015684
_cell_length_a     5.92505
_cell_length_b     7.67784
_cell_length_c     7.77114
_cell_angle_alpha  82.09052
_cell_angle_beta   67.59063
_cell_angle_gamma  68.84042
_cell_volume       304.78963
_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 0.71588 0.78384 0.78166 1.00000
  Cd2 Cd 0.28412 0.21616 0.21834 1.00000
  Cd3 Cd 0.50246 0.21616 0.78166 1.00000
  Cd4 Cd 0.49754 0.78384 0.21834 1.00000
  Cd5 Cd 0.64132 0.35440 0.35263 1.00000
  Cd6 Cd 0.35868 0.64560 0.64737 1.00000
  Cd7 Cd 0.00605 0.64560 0.35263 1.00000
  Cd8 Cd 0.99395 0.35440 0.64737 1.00000
  Cd9 Cd 0.00000 0.50000 0.00000 1.00000
  Ga1 Ga 0.50000 0.50000 0.00000 1.00000
  Ga2 Ga 0.00000 0.00000 0.50000 1.00000
  Ga3 Ga 0.50000 0.00000 0.50000 1.00000
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