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K3(RbPd)2

Alexandria ALEX

Alex-ID: agm011315313 · Space group: C2/m (#12)

Basic Information

Formula
K3(RbPd)2
Alex-ID
agm011315313
Elements
3
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
317.75
ų
Cell a
7.6746
Å
Cell b
7.6746
Å
Cell c
8.8944
Å
α angle
71.09
°
β angle
71.09
°
γ angle
40.26
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K3(RbPd)2
K
3.00 · 42.9%
Rb
2.00 · 28.6%
Pd
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0926
eV/atom
Formation energy
0.0696
eV/atom
Corrected total energy
-15.1401
eV
Raw total energy
-15.1401
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.8581
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C3_550_spg2

Decomposition

K Rb KPd2

Computed at

2024-03-17 06:12:50.767884

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: agm011315313).

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 agm011315313
data_agm011315313
_cell_length_a     7.67460
_cell_length_b     7.67460
_cell_length_c     8.89439
_cell_angle_alpha  71.09216
_cell_angle_beta   71.09216
_cell_angle_gamma  40.25965
_cell_volume       317.75320
_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 0.69171 0.69171 0.66845 1.00000
  K3 K 0.30829 0.30829 0.33155 1.00000
  Rb1 Rb 0.60243 0.60243 0.28705 1.00000
  Rb2 Rb 0.39757 0.39757 0.71295 1.00000
  Pd1 Pd 0.93654 0.93654 0.41765 1.00000
  Pd2 Pd 0.06346 0.06346 0.58235 1.00000
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