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Cr(PdO3)2

Alexandria ALEX

Alex-ID: agm005755875 · Space group: C2/m (#12)

Basic Information

Formula
Cr(PdO3)2
Alex-ID
agm005755875
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
120.20
ų
Cell a
3.0361
Å
Cell b
6.1000
Å
Cell c
6.8308
Å
α angle
102.46
°
β angle
102.84
°
γ angle
90.68
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cr(PdO3)2
Cr
1.00 · 11.1%
Pd
2.00 · 22.2%
O
6.00 · 66.7%

Energy & Stability

Energy above hull
0.0764
eV/atom
Formation energy
-1.1318
eV/atom
Corrected total energy
-59.9443
eV
Raw total energy
-53.7175
eV

Electronic Structure

Indirect band gap
0.1628
eV
Direct band gap
0.7009
eV
DOS at Fermi level
0.4973
Total magnetisation
1.9876
μB

Additional Information

Prototype ID

AB2C6_2189_spg12

Decomposition

PdO2 CrO2

Computed at

2023-07-09 01:27:59.624567

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: agm005755875).

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 agm005755875
data_agm005755875
_cell_length_a     3.03606
_cell_length_b     6.10000
_cell_length_c     6.83081
_cell_angle_alpha  102.45566
_cell_angle_beta   102.83736
_cell_angle_gamma  90.67842
_cell_volume       120.20381
_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
  Cr1 Cr 0.50000 0.00000 0.00000 1.00000
  Pd1 Pd 0.83916 0.66891 0.67007 1.00000
  Pd2 Pd 0.16084 0.33109 0.32993 1.00000
  O1 O 0.35824 0.89487 0.69778 1.00000
  O2 O 0.00074 0.20903 0.01896 1.00000
  O3 O 0.67956 0.55797 0.35675 1.00000
  O4 O 0.99926 0.79097 0.98104 1.00000
  O5 O 0.64176 0.10513 0.30222 1.00000
  O6 O 0.32044 0.44203 0.64325 1.00000
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