Navigation

HEAS Data Platform · Materials Science Database

Cs6K9Pd

Alexandria ALEX

Alex-ID: agm005581076 · Space group: I4/m (#87)

Basic Information

Formula
Cs6K9Pd
Alex-ID
agm005581076
Elements
3
Sites
16
Space group
I4/m (#87)
Crystal system
tetragonal
Volume
1,278.56
ų
Cell a
10.9590
Å
Cell b
10.9590
Å
Cell c
13.1675
Å
α angle
114.59
°
β angle
114.59
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs6K9Pd
Cs
6.00 · 37.5%
K
9.00 · 56.3%
Pd
1.00 · 6.3%

Energy & Stability

Energy above hull
0.0256
eV/atom
Formation energy
0.0182
eV/atom
Corrected total energy
-19.9601
eV
Raw total energy
-19.9601
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.9132
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB6C9_15_spg87

Decomposition

Cs6K7 CsK2 KPd2

Computed at

2023-06-08 15:18:55.167705

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: agm005581076).

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 agm005581076
data_agm005581076
_cell_length_a     10.95899
_cell_length_b     10.95899
_cell_length_c     13.16751
_cell_angle_alpha  114.59097
_cell_angle_beta   114.59097
_cell_angle_gamma  90.00000
_cell_volume       1278.55915
_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
  Cs1 Cs 0.70534 0.89308 0.00000 1.00000
  Cs2 Cs 0.29466 0.10692 1.00000 1.00000
  Cs3 Cs 0.89308 0.29466 1.00000 1.00000
  Cs4 Cs 0.10692 0.70534 0.00000 1.00000
  Cs5 Cs 0.83972 0.83972 0.67943 1.00000
  Cs6 Cs 0.16028 0.16028 0.32057 1.00000
  K1 K 0.96806 0.75417 0.34931 1.00000
  K2 K 0.38125 0.59514 0.34931 1.00000
  K3 K 0.75417 0.38125 0.34931 1.00000
  K4 K 0.59514 0.96806 0.34931 1.00000
  K5 K 0.03194 0.24583 0.65069 1.00000
  K6 K 0.61875 0.40486 0.65069 1.00000
  K7 K 0.24583 0.61875 0.65069 1.00000
  K8 K 0.40486 0.03194 0.65069 1.00000
  K9 K 0.50000 0.50000 0.00000 1.00000
  Pd1 Pd 0.00000 0.00000 0.00000 1.00000
Get direct link