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K6PdSe20

Alexandria ALEX

Alex-ID: agm005272976 · Space group: Pbcn (#60)

Alexandria Database API

Basic Information

Formula
K6PdSe20
Alex-ID
agm005272976
Elements
3
Sites
108
Space group
Pbcn (#60)
Crystal system
orthorhombic
Volume
3,544.92
ų
Cell a
12.7552
Å
Cell b
14.2991
Å
Cell c
19.4361
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K6PdSe20
K
24.00 · 22.2%
Pd
4.00 · 3.7%
Se
80.00 · 74.1%

Energy & Stability

Energy above hull
0.0027
eV/atom
Formation energy
-0.4988
eV/atom
Corrected total energy
-380.3434
eV
Raw total energy
-380.3434
eV

Electronic Structure

Indirect band gap
0.9060
eV
Direct band gap
0.9167
eV
DOS at Fermi level
-0.5818
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB6C20_0_spg60

Decomposition

K2Se5 K2PdSe10

Computed at

2023-04-30 16:46:25.738149

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: agm005272976).

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 agm005272976
data_agm005272976
_cell_length_a     12.75522
_cell_length_b     14.29910
_cell_length_c     19.43612
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       3544.91560
_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 0.99548 0.75000 1.00000
  K2 K 0.00000 0.00452 0.25000 1.00000
  K3 K 0.50000 0.49548 0.75000 1.00000
  K4 K 0.50000 0.80828 0.75000 1.00000
  K5 K 0.35730 0.20579 0.99487 1.00000
  K6 K 0.00000 0.69172 0.25000 1.00000
  K7 K 0.00000 0.30828 0.75000 1.00000
  K8 K 0.00000 0.00000 0.00000 1.00000
  K9 K 0.14270 0.70579 0.99487 1.00000
  K10 K 0.50000 0.50452 0.25000 1.00000
  K11 K 0.50000 0.50000 0.00000 1.00000
  K12 K 0.85730 0.29421 0.00513 1.00000
  K13 K 0.50000 0.17370 0.75000 1.00000
  K14 K 0.00000 0.00000 0.50000 1.00000
  K15 K 0.50000 0.82630 0.25000 1.00000
  K16 K 0.50000 0.50000 0.50000 1.00000
  K17 K 0.14270 0.29421 0.49487 1.00000
  K18 K 0.64270 0.79421 0.00513 1.00000
  K19 K 0.00000 0.32630 0.25000 1.00000
  K20 K 0.00000 0.67370 0.75000 1.00000
  K21 K 0.64270 0.20579 0.50513 1.00000
  K22 K 0.85730 0.70579 0.50513 1.00000
  K23 K 0.50000 0.19172 0.25000 1.00000
  K24 K 0.35730 0.79421 0.49487 1.00000
  Pd1 Pd 0.50000 0.00000 0.50000 1.00000
  Pd2 Pd 0.50000 0.00000 0.00000 1.00000
  Pd3 Pd 0.00000 0.50000 0.50000 1.00000
  Pd4 Pd 0.00000 0.50000 0.00000 1.00000
  Se1 Se 0.25361 0.95275 0.87981 1.00000
  Se2 Se 0.18538 0.47756 0.16081 1.00000
  Se3 Se 0.25466 0.37978 0.71057 1.00000
  Se4 Se 0.61268 0.69852 0.60318 1.00000
  Se5 Se 0.56305 0.65497 0.87510 1.00000
  Se6 Se 0.24639 0.45275 0.87981 1.00000
  Se7 Se 0.33838 0.71853 0.12773 1.00000
  Se8 Se 0.88732 0.19852 0.60318 1.00000
  Se9 Se 0.93695 0.15497 0.87510 1.00000
  Se10 Se 0.24639 0.54725 0.37981 1.00000
  Se11 Se 0.68538 0.02244 0.83919 1.00000
  Se12 Se 0.99071 0.49094 0.87313 1.00000
  Se13 Se 0.48549 0.33451 0.87736 1.00000
  Se14 Se 0.98549 0.83451 0.62264 1.00000
  Se15 Se 0.00929 0.49094 0.62687 1.00000
  Se16 Se 0.75361 0.54725 0.12019 1.00000
  Se17 Se 0.19199 0.52974 0.49551 1.00000
  Se18 Se 0.31462 0.02244 0.66081 1.00000
  Se19 Se 0.81462 0.47756 0.33919 1.00000
  Se20 Se 0.18538 0.52244 0.66081 1.00000
  Se21 Se 0.69199 0.02974 0.00449 1.00000
  Se22 Se 0.75361 0.45275 0.62019 1.00000
  Se23 Se 0.31462 0.97756 0.16081 1.00000
  Se24 Se 0.38732 0.69852 0.89682 1.00000
  Se25 Se 0.80801 0.47026 0.50449 1.00000
  Se26 Se 0.50929 0.99094 0.87313 1.00000
  Se27 Se 0.25361 0.04725 0.37981 1.00000
  Se28 Se 0.43695 0.65497 0.62490 1.00000
  Se29 Se 0.80801 0.52974 0.00449 1.00000
  Se30 Se 0.51451 0.33451 0.62264 1.00000
  Se31 Se 0.19199 0.47026 0.99551 1.00000
  Se32 Se 0.72851 0.39181 0.17115 1.00000
  Se33 Se 0.22851 0.10819 0.82885 1.00000
  Se34 Se 0.43695 0.34503 0.12490 1.00000
  Se35 Se 0.49071 0.00906 0.12687 1.00000
  Se36 Se 0.77149 0.10819 0.67115 1.00000
  Se37 Se 0.24534 0.12022 0.21057 1.00000
  Se38 Se 0.72851 0.60819 0.67115 1.00000
  Se39 Se 0.33838 0.28147 0.62773 1.00000
  Se40 Se 0.27149 0.60819 0.82885 1.00000
  Se41 Se 0.49071 0.99094 0.62687 1.00000
  Se42 Se 0.83838 0.21853 0.37227 1.00000
  Se43 Se 0.01451 0.16549 0.37736 1.00000
  Se44 Se 0.68538 0.97756 0.33919 1.00000
  Se45 Se 0.99071 0.50906 0.37313 1.00000
  Se46 Se 0.06305 0.84503 0.12490 1.00000
  Se47 Se 0.75466 0.12022 0.28943 1.00000
  Se48 Se 0.01451 0.83451 0.87736 1.00000
  Se49 Se 0.74639 0.04725 0.12019 1.00000
  Se50 Se 0.69199 0.97026 0.50449 1.00000
  Se51 Se 0.66162 0.71853 0.37227 1.00000
  Se52 Se 0.16162 0.78147 0.62773 1.00000
  Se53 Se 0.11268 0.80148 0.39682 1.00000
  Se54 Se 0.00929 0.50906 0.12687 1.00000
  Se55 Se 0.27149 0.39181 0.32885 1.00000
  Se56 Se 0.93695 0.84503 0.37510 1.00000
  Se57 Se 0.30801 0.02974 0.49551 1.00000
  Se58 Se 0.81462 0.52244 0.83919 1.00000
  Se59 Se 0.06305 0.15497 0.62490 1.00000
  Se60 Se 0.77149 0.89181 0.17115 1.00000
  Se61 Se 0.22851 0.89181 0.32885 1.00000
  Se62 Se 0.11268 0.19852 0.89682 1.00000
  Se63 Se 0.98549 0.16549 0.12264 1.00000
  Se64 Se 0.74639 0.95275 0.62019 1.00000
  Se65 Se 0.75466 0.87978 0.78943 1.00000
  Se66 Se 0.88732 0.80148 0.10318 1.00000
  Se67 Se 0.61268 0.30148 0.10318 1.00000
  Se68 Se 0.56305 0.34503 0.37510 1.00000
  Se69 Se 0.66162 0.28147 0.87227 1.00000
  Se70 Se 0.24534 0.87978 0.71057 1.00000
  Se71 Se 0.83838 0.78147 0.87227 1.00000
  Se72 Se 0.50929 0.00906 0.37313 1.00000
  Se73 Se 0.48549 0.66549 0.37736 1.00000
  Se74 Se 0.51451 0.66549 0.12264 1.00000
  Se75 Se 0.16162 0.21853 0.12773 1.00000
  Se76 Se 0.25466 0.62022 0.21057 1.00000
  Se77 Se 0.30801 0.97026 0.99551 1.00000
  Se78 Se 0.74534 0.62022 0.28943 1.00000
  Se79 Se 0.74534 0.37978 0.78943 1.00000
  Se80 Se 0.38732 0.30148 0.39682 1.00000
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