Navigation

HEAS Data Platform · Materials Science Database

KCd3Sb2

Alexandria ALEX

Alex-ID: agm005807576 · Space group: P-1 (#2)

Basic Information

Formula
KCd3Sb2
Alex-ID
agm005807576
Elements
3
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
381.82
ų
Cell a
4.9159
Å
Cell b
9.2994
Å
Cell c
9.8534
Å
α angle
117.22
°
β angle
100.40
°
γ angle
97.66
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KCd3Sb2
K
2.00 · 16.7%
Cd
6.00 · 50.0%
Sb
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0384
eV/atom
Formation energy
-0.1775
eV/atom
Corrected total energy
-26.3658
eV
Raw total energy
-26.3658
eV

Electronic Structure

Indirect band gap
0.0403
eV
Direct band gap
0.1912
eV
DOS at Fermi level
1.8565
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_2525_spg2

Decomposition

CdSb KCdSb Cd

Computed at

2023-08-19 01:32:06.099005

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: agm005807576).

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 agm005807576
data_agm005807576
_cell_length_a     4.91594
_cell_length_b     9.29941
_cell_length_c     9.85341
_cell_angle_alpha  117.21745
_cell_angle_beta   100.39704
_cell_angle_gamma  97.65702
_cell_volume       381.82143
_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 0.79350 0.71810 0.95696 1.00000
  K2 K 0.20650 0.28190 0.04304 1.00000
  Cd1 Cd 0.31693 0.59910 0.55183 1.00000
  Cd2 Cd 0.95277 0.86902 0.60552 1.00000
  Cd3 Cd 0.55890 0.21254 0.68335 1.00000
  Cd4 Cd 0.44110 0.78746 0.31665 1.00000
  Cd5 Cd 0.04723 0.13098 0.39448 1.00000
  Cd6 Cd 0.68307 0.40090 0.44817 1.00000
  Sb1 Sb 0.54882 0.96778 0.78681 1.00000
  Sb2 Sb 0.45118 0.03222 0.21319 1.00000
  Sb3 Sb 0.88961 0.60018 0.28176 1.00000
  Sb4 Sb 0.11039 0.39982 0.71824 1.00000
Get direct link