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KOs2PdO8

Alexandria ALEX

Alex-ID: agm013407693 · Space group: Cm (#8)

Basic Information

Formula
KOs2PdO8
Alex-ID
agm013407693
Elements
4
Sites
12
Space group
Cm (#8)
Crystal system
monoclinic
Volume
251.93
ų
Cell a
6.2245
Å
Cell b
6.2245
Å
Cell c
7.9625
Å
α angle
82.60
°
β angle
82.60
°
γ angle
55.63
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KOs2PdO8
K
1.00 · 8.3%
Os
2.00 · 16.7%
Pd
1.00 · 8.3%
O
8.00 · 66.7%

Energy & Stability

Energy above hull
0.1184
eV/atom
Formation energy
-1.4107
eV/atom
Corrected total energy
-85.3482
eV
Raw total energy
-79.7299
eV

Electronic Structure

Indirect band gap
0.0883
eV
Direct band gap
0.1679
eV
DOS at Fermi level
3.2853
Total magnetisation
1.0894
μB

Additional Information

Prototype ID

ABC2D8_0_spg164

Decomposition

K(OsO4)2 Pd

Computed at

2024-07-04 23:06:58.753903

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: agm013407693).

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 agm013407693
data_agm013407693
_cell_length_a     6.22448
_cell_length_b     6.22448
_cell_length_c     7.96248
_cell_angle_alpha  82.60320
_cell_angle_beta   82.60320
_cell_angle_gamma  55.62986
_cell_volume       251.92574
_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 0.00823 0.00823 0.53258 1.00000
  Os1 Os 0.62747 0.62747 0.74672 1.00000
  Os2 Os 0.36822 0.36822 0.24516 1.00000
  Pd1 Pd 0.02129 0.02129 0.04492 1.00000
  O1 O 0.20911 0.71432 0.23448 1.00000
  O2 O 0.78809 0.78809 0.72396 1.00000
  O3 O 0.55893 0.55893 0.55918 1.00000
  O4 O 0.25541 0.25541 0.42463 1.00000
  O5 O 0.29034 0.29034 0.06695 1.00000
  O6 O 0.71432 0.20911 0.23448 1.00000
  O7 O 0.31137 0.84625 0.84427 1.00000
  O8 O 0.84625 0.31137 0.84427 1.00000
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