Navigation

HEAS Data Platform · Materials Science Database

RbErPdO3

Alexandria ALEX

Alex-ID: agm005023536 · Space group: Cmcm (#63)

Basic Information

Formula
RbErPdO3
Alex-ID
agm005023536
Elements
4
Sites
12
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
232.86
ų
Cell a
3.7948
Å
Cell b
7.4229
Å
Cell c
8.5509
Å
α angle
90.00
°
β angle
90.00
°
γ angle
104.81
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbErPdO3
Rb
2.00 · 16.7%
Er
2.00 · 16.7%
Pd
2.00 · 16.7%
O
6.00 · 50.0%

Energy & Stability

Energy above hull
0.2029
eV/atom
Formation energy
-2.1866
eV/atom
Corrected total energy
-77.4347
eV
Raw total energy
-73.2209
eV

Electronic Structure

Indirect band gap
0.8326
eV
Direct band gap
0.8348
eV
DOS at Fermi level
-0.1706
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD3_595_spg63

Decomposition

Rb4(PdO2)3 Er2O3 Pd

Computed at

2022-07-09 14:11:27.714249

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: agm005023536).

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 agm005023536
data_agm005023536
_cell_length_a     3.79484
_cell_length_b     7.42285
_cell_length_c     8.55088
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  104.81025
_cell_volume       232.86376
_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 0.71808 0.43616 0.75000 1.00000
  Rb2 Rb 0.28192 0.56384 0.25000 1.00000
  Er1 Er 0.00000 0.00000 0.50000 1.00000
  Er2 Er 0.00000 0.00000 0.00000 1.00000
  Pd1 Pd 0.40941 0.81883 0.75000 1.00000
  Pd2 Pd 0.59059 0.18117 0.25000 1.00000
  O1 O 0.59686 0.19372 0.49531 1.00000
  O2 O 0.40314 0.80628 0.50469 1.00000
  O3 O 0.40314 0.80628 0.99531 1.00000
  O4 O 0.59686 0.19372 0.00469 1.00000
  O5 O 0.95280 0.90560 0.75000 1.00000
  O6 O 0.04720 0.09440 0.25000 1.00000
Get direct link