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RbAc2PdO4

Alexandria ALEX

Alex-ID: agm004775469 · Space group: Cmcm (#63)

Basic Information

Formula
RbAc2PdO4
Alex-ID
agm004775469
Elements
4
Sites
16
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
326.55
ų
Cell a
3.8404
Å
Cell b
6.6618
Å
Cell c
13.3296
Å
α angle
90.00
°
β angle
90.00
°
γ angle
106.75
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbAc2PdO4
Rb
2.00 · 12.5%
Ac
4.00 · 25.0%
Pd
2.00 · 12.5%
O
8.00 · 50.0%

Energy & Stability

Energy above hull
0.2222
eV/atom
Formation energy
-2.5215
eV/atom
Corrected total energy
-108.7636
eV
Raw total energy
-103.1453
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.7938
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_128_spg63

Decomposition

RbAcO2 RbAcPdO3 Ac2O3 Pd

Computed at

2022-07-19 01:53:28.725099

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: agm004775469).

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 agm004775469
data_agm004775469
_cell_length_a     3.84035
_cell_length_b     6.66175
_cell_length_c     13.32964
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  106.75256
_cell_volume       326.54544
_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 0.11181 0.22362 0.75000 1.00000
  Rb2 Rb 0.88819 0.77638 0.25000 1.00000
  Ac1 Ac 0.36790 0.73580 0.55813 1.00000
  Ac2 Ac 0.63210 0.26420 0.05813 1.00000
  Ac3 Ac 0.63210 0.26420 0.44187 1.00000
  Ac4 Ac 0.36790 0.73580 0.94187 1.00000
  Pd1 Pd 0.84566 0.69132 0.75000 1.00000
  Pd2 Pd 0.15434 0.30868 0.25000 1.00000
  O1 O 0.25438 0.50875 0.09136 1.00000
  O2 O 0.74562 0.49125 0.59136 1.00000
  O3 O 0.74562 0.49125 0.90864 1.00000
  O4 O 0.25438 0.50875 0.40864 1.00000
  O5 O 0.00000 0.00000 0.50000 1.00000
  O6 O 0.00000 0.00000 0.00000 1.00000
  O7 O 0.41319 0.82637 0.75000 1.00000
  O8 O 0.58681 0.17363 0.25000 1.00000
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