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Rb2CrPdO4

Alexandria ALEX

Alex-ID: agm004764409 · Space group: Fddd (#70)

Alexandria Database API

Basic Information

Formula
Rb2CrPdO4
Alex-ID
agm004764409
Elements
4
Sites
16
Space group
Fddd (#70)
Crystal system
orthorhombic
Volume
325.69
ų
Cell a
5.0827
Å
Cell b
6.6370
Å
Cell c
10.7558
Å
α angle
84.81
°
β angle
76.33
°
γ angle
67.49
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb2CrPdO4
Rb
4.00 · 25.0%
Cr
2.00 · 12.5%
Pd
2.00 · 12.5%
O
8.00 · 50.0%

Energy & Stability

Energy above hull
0.3095
eV/atom
Formation energy
-1.5024
eV/atom
Corrected total energy
-97.2071
eV
Raw total energy
-87.5627
eV

Electronic Structure

Indirect band gap
1.0481
eV
Direct band gap
1.1360
eV
DOS at Fermi level
-0.0829
Total magnetisation
0.2094
μB

Additional Information

Prototype ID

ABC2D4_363_spg70

Decomposition

Rb2CrO4 Pd

Computed at

2022-07-18 17:04:02.757327

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: agm004764409).

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 agm004764409
data_agm004764409
_cell_length_a     5.08270
_cell_length_b     6.63698
_cell_length_c     10.75585
_cell_angle_alpha  84.80924
_cell_angle_beta   76.33313
_cell_angle_gamma  67.48610
_cell_volume       325.69261
_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 0.17432 1.00000 0.65136 1.00000
  Rb2 Rb 0.82568 0.00000 0.34864 1.00000
  Rb3 Rb 0.57568 0.50000 0.84864 1.00000
  Rb4 Rb 0.92432 0.50000 0.15136 1.00000
  Cr1 Cr 0.75000 0.50000 0.50000 1.00000
  Cr2 Cr 0.00000 0.00000 0.00000 1.00000
  Pd1 Pd 0.25000 0.50000 0.50000 1.00000
  Pd2 Pd 0.50000 0.00000 0.00000 1.00000
  O1 O 0.20316 0.82491 0.10122 1.00000
  O2 O 0.12929 0.17509 0.89878 1.00000
  O3 O 0.97193 0.82491 0.89878 1.00000
  O4 O 0.69562 0.17509 0.10122 1.00000
  O5 O 0.54684 0.67509 0.39878 1.00000
  O6 O 0.62071 0.32491 0.60122 1.00000
  O7 O 0.77807 0.67509 0.60122 1.00000
  O8 O 0.05438 0.32491 0.39878 1.00000
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