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K(AsPd3)2

Alexandria ALEX

Alex-ID: agm005658001 · Space group: Immm (#71)

Basic Information

Formula
K(AsPd3)2
Alex-ID
agm005658001
Elements
3
Sites
9
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
175.97
ų
Cell a
4.0811
Å
Cell b
6.8939
Å
Cell c
6.8939
Å
α angle
79.54
°
β angle
72.75
°
γ angle
72.75
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K(AsPd3)2
K
1.00 · 11.1%
As
2.00 · 22.2%
Pd
6.00 · 66.7%

Energy & Stability

Energy above hull
0.1196
eV/atom
Formation energy
-0.2313
eV/atom
Corrected total energy
-43.6399
eV
Raw total energy
-43.6399
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.6790
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_1364_spg12

Decomposition

AsPd5 AsPd3 KAsPd2

Computed at

2023-07-08 07:03:42.017907

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: agm005658001).

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 agm005658001
data_agm005658001
_cell_length_a     4.08110
_cell_length_b     6.89387
_cell_length_c     6.89387
_cell_angle_alpha  79.53992
_cell_angle_beta   72.75214
_cell_angle_gamma  72.75214
_cell_volume       175.96953
_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 1.00000 0.00000 0.00000 1.00000
  As1 As 0.31647 0.68354 0.68354 1.00000
  As2 As 0.68353 0.31646 0.31646 1.00000
  Pd1 Pd 0.20355 0.13419 0.45869 1.00000
  Pd2 Pd 0.79645 0.86581 0.54131 1.00000
  Pd3 Pd 0.79645 0.54131 0.86581 1.00000
  Pd4 Pd 0.50000 0.68925 0.31075 1.00000
  Pd5 Pd 0.50000 0.31075 0.68925 1.00000
  Pd6 Pd 0.20355 0.45869 0.13419 1.00000
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