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K3Sb4Pd7

Alexandria ALEX

Alex-ID: agm005704255 · Space group: C2/m (#12)

Basic Information

Formula
K3Sb4Pd7
Alex-ID
agm005704255
Elements
3
Sites
14
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
345.35
ų
Cell a
4.5360
Å
Cell b
9.2731
Å
Cell c
8.8414
Å
α angle
79.10
°
β angle
75.14
°
γ angle
75.84
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K3Sb4Pd7
K
3.00 · 21.4%
Sb
4.00 · 28.6%
Pd
7.00 · 50.0%

Energy & Stability

Energy above hull
0.0811
eV/atom
Formation energy
-0.3960
eV/atom
Corrected total energy
-61.6899
eV
Raw total energy
-61.6899
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.5320
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C7_33_spg12

Decomposition

KSbPd2 KSb2Pd3

Computed at

2023-06-29 16:35:54.113951

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: agm005704255).

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 agm005704255
data_agm005704255
_cell_length_a     4.53599
_cell_length_b     9.27309
_cell_length_c     8.84136
_cell_angle_alpha  79.10024
_cell_angle_beta   75.13624
_cell_angle_gamma  75.84308
_cell_volume       345.34826
_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 0.28906 0.20611 0.21577 1.00000
  K2 K 0.71094 0.79389 0.78423 1.00000
  K3 K 0.00000 0.50000 0.50000 1.00000
  Sb1 Sb 0.66985 0.52081 0.13950 1.00000
  Sb2 Sb 0.33015 0.47919 0.86050 1.00000
  Sb3 Sb 0.90089 0.88834 0.30989 1.00000
  Sb4 Sb 0.09911 0.11166 0.69011 1.00000
  Pd1 Pd 0.30525 0.91386 0.47565 1.00000
  Pd2 Pd 0.49533 0.17194 0.83739 1.00000
  Pd3 Pd 0.87551 0.32980 0.91917 1.00000
  Pd4 Pd 0.69475 0.08614 0.52435 1.00000
  Pd5 Pd 0.12449 0.67020 0.08083 1.00000
  Pd6 Pd 0.00000 0.00000 0.00000 1.00000
  Pd7 Pd 0.50467 0.82806 0.16261 1.00000
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