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K(CdSb3)2

Alexandria ALEX

Alex-ID: agm097313192 · Space group: P1 (#1)

Basic Information

Formula
K(CdSb3)2
Alex-ID
agm097313192
Elements
3
Sites
9
Space group
P1 (#1)
Crystal system
triclinic
Volume
321.46
ų
Cell a
6.1499
Å
Cell b
6.1593
Å
Cell c
8.6426
Å
α angle
79.72
°
β angle
88.96
°
γ angle
86.38
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K(CdSb3)2
K
1.00 · 11.1%
Cd
2.00 · 22.2%
Sb
6.00 · 66.7%

Energy & Stability

Energy above hull
0.1755
eV/atom
Formation energy
0.0316
eV/atom
Corrected total energy
-27.3997
eV
Raw total energy
-27.3997
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.3998
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_1389_spg12

Decomposition

CdSb KCdSb Sb

Computed at

2025-04-07 00:47:48

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: agm097313192).

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 agm097313192
data_agm097313192
_cell_length_a     6.14994
_cell_length_b     6.15929
_cell_length_c     8.64262
_cell_angle_alpha  79.71546
_cell_angle_beta   88.96072
_cell_angle_gamma  86.37711
_cell_volume       321.46472
_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 0.51334 0.72513 0.13428 1.00000
  Cd1 Cd 0.01473 0.02413 0.05129 1.00000
  Cd2 Cd 0.05934 0.88713 0.51896 1.00000
  Sb1 Sb 0.60591 0.27310 0.97053 1.00000
  Sb2 Sb 0.72211 0.26206 0.51065 1.00000
  Sb3 Sb 0.01133 0.56725 0.29785 1.00000
  Sb4 Sb 0.96472 0.45598 0.73407 1.00000
  Sb5 Sb 0.29952 0.19465 0.27173 1.00000
  Sb6 Sb 0.30899 0.11056 0.76063 1.00000
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