Navigation

HEAS Data Platform · Materials Science Database

K3Sb7Pd2

Alexandria ALEX

Alex-ID: agm101608136 · Space group: C2/m (#12)

Basic Information

Formula
K3Sb7Pd2
Alex-ID
agm101608136
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
356.84
ų
Cell a
6.4752
Å
Cell b
6.4752
Å
Cell c
10.3790
Å
α angle
72.12
°
β angle
107.88
°
γ angle
118.61
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K3Sb7Pd2
K
3.00 · 25.0%
Sb
7.00 · 58.3%
Pd
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0806
eV/atom
Formation energy
-0.3153
eV/atom
Corrected total energy
-46.3328
eV
Raw total energy
-46.3328
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0543
eV
DOS at Fermi level
4.0669
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C7_3_spg166

Decomposition

Sb2Pd KSb

Computed at

2025-05-16 15:48:53

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: agm101608136).

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 agm101608136
data_agm101608136
_cell_length_a     6.47522
_cell_length_b     6.47522
_cell_length_c     10.37895
_cell_angle_alpha  72.11807
_cell_angle_beta   107.88193
_cell_angle_gamma  118.61323
_cell_volume       356.84192
_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
  K2 K 0.85651 0.14349 0.57022 1.00000
  K3 K 0.14349 0.85651 0.42978 1.00000
  Sb1 Sb 0.50000 0.50000 0.50000 1.00000
  Sb2 Sb 0.41690 0.05496 0.78702 1.00000
  Sb3 Sb 0.94504 0.58310 0.78702 1.00000
  Sb4 Sb 0.42062 0.57938 0.78560 1.00000
  Sb5 Sb 0.58310 0.94504 0.21298 1.00000
  Sb6 Sb 0.57938 0.42062 0.21440 1.00000
  Sb7 Sb 0.05496 0.41690 0.21298 1.00000
  Pd1 Pd 0.66242 0.33758 0.98446 1.00000
  Pd2 Pd 0.33758 0.66242 0.01554 1.00000
Get direct link