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KCd11In

Alexandria ALEX

Alex-ID: agm005697088 · Space group: C2/m (#12)

Basic Information

Formula
KCd11In
Alex-ID
agm005697088
Elements
3
Sites
13
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
321.78
ų
Cell a
6.0757
Å
Cell b
7.9264
Å
Cell c
7.8700
Å
α angle
81.32
°
β angle
67.29
°
γ angle
66.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KCd11In
K
1.00 · 7.7%
Cd
11.00 · 84.6%
In
1.00 · 7.7%

Energy & Stability

Energy above hull
0.0464
eV/atom
Formation energy
-0.0158
eV/atom
Corrected total energy
-14.2363
eV
Raw total energy
-14.2363
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0425
eV
DOS at Fermi level
4.4611
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC11_5_spg12

Decomposition

CdIn6 KCd11 KIn4

Computed at

2023-06-29 14:59:04.312875

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: agm005697088).

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 agm005697088
data_agm005697088
_cell_length_a     6.07565
_cell_length_b     7.92637
_cell_length_c     7.87002
_cell_angle_alpha  81.31708
_cell_angle_beta   67.29418
_cell_angle_gamma  66.97675
_cell_volume       321.78077
_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 0.28025 0.21527 0.21784 1.00000
  Cd2 Cd 0.71975 0.78473 0.78216 1.00000
  Cd3 Cd 0.50191 0.78473 0.21784 1.00000
  Cd4 Cd 0.49809 0.21527 0.78216 1.00000
  Cd5 Cd 0.35019 0.64529 0.64342 1.00000
  Cd6 Cd 0.64981 0.35471 0.35658 1.00000
  Cd7 Cd 0.00639 0.35471 0.64342 1.00000
  Cd8 Cd 0.99361 0.64529 0.35658 1.00000
  Cd9 Cd 0.00000 0.50000 0.00000 1.00000
  Cd10 Cd 0.50000 0.00000 0.50000 1.00000
  Cd11 Cd 0.00000 0.00000 0.50000 1.00000
  In1 In 0.50000 0.50000 0.00000 1.00000
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