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RbPd(SeO3)2

Alexandria ALEX

Alex-ID: agm063780903 · Space group: P2_1/c (#14)

Alexandria Database API

Basic Information

Formula
RbPd(SeO3)2
Alex-ID
agm063780903
Elements
4
Sites
20
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
377.81
ų
Cell a
5.1600
Å
Cell b
7.3118
Å
Cell c
11.0920
Å
α angle
90.00
°
β angle
115.47
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbPd(SeO3)2
Rb
2.00 · 10.0%
Pd
2.00 · 10.0%
Se
4.00 · 20.0%
O
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0459
eV/atom
Formation energy
-1.2746
eV/atom
Corrected total energy
-111.2735
eV
Raw total energy
-102.8460
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0232
eV
DOS at Fermi level
11.8968
Total magnetisation
2.1297
μB

Additional Information

Prototype ID

ABC2D6_406_spg14

Decomposition

PdSeO3 PdSe2O5 Rb2SeO4

Computed at

2024-12-20 05:03:44

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: agm063780903).

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 agm063780903
data_agm063780903
_cell_length_a     5.16004
_cell_length_b     7.31176
_cell_length_c     11.09203
_cell_angle_alpha  90.00000
_cell_angle_beta   115.47152
_cell_angle_gamma  90.00000
_cell_volume       377.81311
_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
  Rb1 Rb 0.00000 0.00000 0.50000 1.00000
  Rb2 Rb 0.00000 0.50000 0.00000 1.00000
  Pd1 Pd 0.50000 0.00000 0.00000 1.00000
  Pd2 Pd 0.50000 0.50000 0.50000 1.00000
  Se1 Se 0.81240 0.98372 0.80979 1.00000
  Se2 Se 0.81240 0.51628 0.30979 1.00000
  Se3 Se 0.18760 0.01628 0.19021 1.00000
  Se4 Se 0.18760 0.48372 0.69021 1.00000
  O1 O 0.25607 0.62715 0.57563 1.00000
  O2 O 0.25607 0.87285 0.07563 1.00000
  O3 O 0.74393 0.37285 0.42437 1.00000
  O4 O 0.74393 0.12715 0.92437 1.00000
  O5 O 0.38226 0.57876 0.83793 1.00000
  O6 O 0.38226 0.92124 0.33793 1.00000
  O7 O 0.61774 0.42124 0.16207 1.00000
  O8 O 0.61774 0.07876 0.66207 1.00000
  O9 O 0.84393 0.57803 0.66002 1.00000
  O10 O 0.84393 0.92197 0.16002 1.00000
  O11 O 0.15607 0.42197 0.33998 1.00000
  O12 O 0.15607 0.07803 0.83998 1.00000
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