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K3As2PdO8

Alexandria ALEX

Alex-ID: agm040090152 · Space group: P-1 (#2)

Basic Information

Formula
K3As2PdO8
Alex-ID
agm040090152
Elements
4
Sites
14
Space group
P-1 (#2)
Crystal system
triclinic
Volume
261.08
ų
Cell a
5.0983
Å
Cell b
7.0143
Å
Cell c
7.7764
Å
α angle
99.88
°
β angle
90.90
°
γ angle
107.19
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K3As2PdO8
K
3.00 · 21.4%
As
2.00 · 14.3%
Pd
1.00 · 7.1%
O
8.00 · 57.1%

Energy & Stability

Energy above hull
0.0371
eV/atom
Formation energy
-1.7604
eV/atom
Corrected total energy
-82.1092
eV
Raw total energy
-76.4908
eV

Electronic Structure

Indirect band gap
0.0198
eV
Direct band gap
0.0828
eV
DOS at Fermi level
4.9025
Total magnetisation
1.0739
μB

Additional Information

Prototype ID

AB2C3D8_250_spg2

Decomposition

Pd2O3 KAsO3 K5As3O10

Computed at

2024-10-31 18:42:12.486178

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: agm040090152).

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 agm040090152
data_agm040090152
_cell_length_a     5.09832
_cell_length_b     7.01430
_cell_length_c     7.77635
_cell_angle_alpha  99.87897
_cell_angle_beta   90.90155
_cell_angle_gamma  107.18680
_cell_volume       261.08105
_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 0.69319 0.40990 0.29698 1.00000
  K2 K 0.30681 0.59010 0.70302 1.00000
  K3 K 0.00000 0.00000 0.00000 1.00000
  As1 As 0.60619 0.20463 0.74392 1.00000
  As2 As 0.39381 0.79537 0.25608 1.00000
  Pd1 Pd 0.00000 0.00000 0.50000 1.00000
  O1 O 0.66376 0.23679 0.96284 1.00000
  O2 O 0.33624 0.76321 0.03716 1.00000
  O3 O 0.24067 0.14545 0.71314 1.00000
  O4 O 0.75933 0.85455 0.28686 1.00000
  O5 O 0.74864 0.40603 0.64716 1.00000
  O6 O 0.25136 0.59397 0.35284 1.00000
  O7 O 0.67886 0.97750 0.65066 1.00000
  O8 O 0.32114 0.02250 0.34934 1.00000
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