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KPPdSe3

Alexandria ALEX

Alex-ID: agm002178564 · Space group: C2/m (#12)

Basic Information

Formula
KPPdSe3
Alex-ID
agm002178564
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
321.94
ų
Cell a
7.1864
Å
Cell b
7.1864
Å
Cell c
8.2595
Å
α angle
66.72
°
β angle
66.72
°
γ angle
57.76
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KPPdSe3
P
2.00 · 16.7%
K
2.00 · 16.7%
Se
6.00 · 50.0%
Pd
2.00 · 16.7%

Energy & Stability

Energy above hull
0.2078
eV/atom
Formation energy
-0.3734
eV/atom
Corrected total energy
-48.8346
eV
Raw total energy
-48.8346
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0326
eV
DOS at Fermi level
5.7828
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD3_3_spg12

Decomposition

K4P2PdSe8 PdSe2 PPdSe

Computed at

2018-06-17 04:39:01

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: agm002178564).

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 agm002178564
data_agm002178564
_cell_length_a     7.18635
_cell_length_b     7.18635
_cell_length_c     8.25948
_cell_angle_alpha  66.71700
_cell_angle_beta   66.71700
_cell_angle_gamma  57.76122
_cell_volume       321.93745
_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
  P1 P 0.02739 0.02739 0.34779 1.00000
  P2 P 0.97261 0.97261 0.65221 1.00000
  K1 K 0.70659 0.70659 0.24852 1.00000
  K2 K 0.29341 0.29341 0.75148 1.00000
  Se1 Se 0.22115 0.22115 0.19498 1.00000
  Se2 Se 0.18583 0.66691 0.32203 1.00000
  Se3 Se 0.66691 0.18583 0.32203 1.00000
  Se4 Se 0.33309 0.81417 0.67797 1.00000
  Se5 Se 0.81417 0.33309 0.67797 1.00000
  Se6 Se 0.77885 0.77885 0.80502 1.00000
  Pd1 Pd 0.30391 0.69609 1.00000 1.00000
  Pd2 Pd 0.69609 0.30391 1.00000 1.00000
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