Navigation

HEAS Data Platform · Materials Science Database

K3(SbPd2)2

Alexandria ALEX

Alex-ID: agm081465331 · Space group: P-3m1 (#164)

Basic Information

Formula
K3(SbPd2)2
Alex-ID
agm081465331
Elements
3
Sites
9
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
290.23
ų
Cell a
4.6225
Å
Cell b
4.6225
Å
Cell c
15.6841
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K3(SbPd2)2
K
3.00 · 33.3%
Sb
2.00 · 22.2%
Pd
4.00 · 44.4%

Energy & Stability

Energy above hull
0.0292
eV/atom
Formation energy
-0.3811
eV/atom
Corrected total energy
-35.7530
eV
Raw total energy
-35.7530
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.5214
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_1822_spg164

Decomposition

KSbPd2 K

Computed at

2025-02-27 00:13:40

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: agm081465331).

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 agm081465331
data_agm081465331
_cell_length_a     4.62246
_cell_length_b     4.62246
_cell_length_c     15.68412
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       290.22698
_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 0.33333 0.66667 0.86290 1.00000
  K2 K 0.66667 0.33333 0.13710 1.00000
  K3 K 0.00000 0.00000 0.50000 1.00000
  Sb1 Sb 0.33333 0.66667 0.31221 1.00000
  Sb2 Sb 0.66667 0.33333 0.68779 1.00000
  Pd1 Pd 0.00000 0.00000 0.71453 1.00000
  Pd2 Pd 0.00000 0.00000 0.28547 1.00000
  Pd3 Pd 0.33333 0.66667 0.66013 1.00000
  Pd4 Pd 0.66667 0.33333 0.33987 1.00000
Get direct link