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KPdSe

Alexandria ALEX

Alex-ID: agm005689484 · Space group: Pnma (#62)

Basic Information

Formula
KPdSe
Alex-ID
agm005689484
Elements
3
Sites
12
Space group
Pnma (#62)
Crystal system
orthorhombic
Volume
358.05
ų
Cell a
4.5055
Å
Cell b
7.8418
Å
Cell c
10.1340
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KPdSe
K
4.00 · 33.3%
Pd
4.00 · 33.3%
Se
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0648
eV/atom
Formation energy
-0.6859
eV/atom
Corrected total energy
-47.3731
eV
Raw total energy
-47.3731
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0038
eV
DOS at Fermi level
3.8071
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_6_spg62

Decomposition

K2PdSe2 Pd

Computed at

2023-06-17 17:40:54.997948

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: agm005689484).

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 agm005689484
data_agm005689484
_cell_length_a     4.50550
_cell_length_b     7.84176
_cell_length_c     10.13404
_cell_angle_alpha  90.00001
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       358.04666
_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 0.75000 0.45412 0.29478 1.00000
  K2 K 0.25000 0.04588 0.79478 1.00000
  K3 K 0.75000 0.95412 0.20522 1.00000
  K4 K 0.25000 0.54588 0.70522 1.00000
  Pd1 Pd 0.25000 0.39700 0.00937 1.00000
  Pd2 Pd 0.25000 0.89700 0.49063 1.00000
  Pd3 Pd 0.75000 0.10300 0.50937 1.00000
  Pd4 Pd 0.75000 0.60300 0.99063 1.00000
  Se1 Se 0.25000 0.22606 0.48658 1.00000
  Se2 Se 0.25000 0.72606 0.01342 1.00000
  Se3 Se 0.75000 0.77394 0.51342 1.00000
  Se4 Se 0.75000 0.27394 0.98658 1.00000
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