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K2Pd3

Alexandria ALEX

Alex-ID: agm002155367 · Space group: Immm (#71)

Basic Information

Formula
K2Pd3
Alex-ID
agm002155367
Elements
2
Sites
5
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
127.19
ų
Cell a
4.6069
Å
Cell b
5.3191
Å
Cell c
6.2703
Å
α angle
115.09
°
β angle
111.55
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K2Pd3
K
2.00 · 40.0%
Pd
3.00 · 60.0%

Energy & Stability

Energy above hull
0.0628
eV/atom
Formation energy
0.0144
eV/atom
Corrected total energy
-17.7108
eV
Raw total energy
-17.7108
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1201
eV
DOS at Fermi level
3.4922
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3_162_spg71

Decomposition

KPd2 K

Computed at

2018-05-24 10:03:42

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: agm002155367).

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 agm002155367
data_agm002155367
_cell_length_a     4.60691
_cell_length_b     5.31913
_cell_length_c     6.27032
_cell_angle_alpha  115.09059
_cell_angle_beta   111.55284
_cell_angle_gamma  90.00000
_cell_volume       127.19138
_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 0.20278 0.70281 0.40556 1.00000
  K2 K 0.79722 0.29719 0.59444 1.00000
  Pd1 Pd 0.00000 0.00000 0.00000 1.00000
  Pd2 Pd 0.49998 0.74734 0.99995 1.00000
  Pd3 Pd 0.50002 0.25266 0.00005 1.00000
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