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K2Cd2In

Alexandria ALEX

Alex-ID: agm003390944 · Space group: P-1 (#2)

Basic Information

Formula
K2Cd2In
Alex-ID
agm003390944
Elements
3
Sites
10
Space group
P-1 (#2)
Crystal system
triclinic
Volume
358.21
ų
Cell a
6.8794
Å
Cell b
6.7079
Å
Cell c
9.3403
Å
α angle
99.80
°
β angle
89.59
°
γ angle
122.05
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K2Cd2In
K
4.00 · 40.0%
Cd
4.00 · 40.0%
In
2.00 · 20.0%

Energy & Stability

Energy above hull
0.0248
eV/atom
Formation energy
-0.0838
eV/atom
Corrected total energy
-14.4799
eV
Raw total energy
-14.4799
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0209
eV
DOS at Fermi level
7.2412
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_1396_spg15

Decomposition

K2Cd3 K8In11 KCd2

Computed at

2022-02-10 23:02:19.775027

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: agm003390944).

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 agm003390944
data_agm003390944
_cell_length_a     6.87945
_cell_length_b     6.70792
_cell_length_c     9.34031
_cell_angle_alpha  99.79831
_cell_angle_beta   89.58537
_cell_angle_gamma  122.05234
_cell_volume       358.20708
_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 0.52486 0.30202 0.15415 1.00000
  K2 K 0.22710 0.69636 0.34572 1.00000
  K3 K 0.47514 0.69798 0.84585 1.00000
  K4 K 0.77290 0.30364 0.65428 1.00000
  Cd1 Cd 0.74159 0.74868 0.49967 1.00000
  Cd2 Cd 0.99165 0.26223 0.99993 1.00000
  Cd3 Cd 0.25841 0.25132 0.50033 1.00000
  Cd4 Cd 0.00835 0.73777 0.00007 1.00000
  In1 In 0.88743 0.99892 0.24519 1.00000
  In2 In 0.11257 0.00108 0.75481 1.00000
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