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CaU(PdO3)2

Alexandria ALEX

Alex-ID: agm011471341 · Space group: Pmn2_1 (#31)

Alexandria Database API

Basic Information

Formula
CaU(PdO3)2
Alex-ID
agm011471341
Elements
4
Sites
20
Space group
Pmn2_1 (#31)
Crystal system
orthorhombic
Volume
276.44
ų
Cell a
5.1165
Å
Cell b
5.6569
Å
Cell c
9.5511
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaU(PdO3)2
Ca
2.00 · 10.0%
U
2.00 · 10.0%
Pd
4.00 · 20.0%
O
12.00 · 60.0%

Energy & Stability

Energy above hull
0.2204
eV/atom
Formation energy
-2.3104
eV/atom
Corrected total energy
-153.0581
eV
Raw total energy
-144.6307
eV

Electronic Structure

Indirect band gap
0.5646
eV
Direct band gap
0.6288
eV
DOS at Fermi level
-0.5479
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_6_spg14

Decomposition

CaUO4 PdO

Computed at

2024-05-31 22:42:21.028681

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: agm011471341).

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 agm011471341
data_agm011471341
_cell_length_a     5.11652
_cell_length_b     5.65692
_cell_length_c     9.55111
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       276.44462
_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
  Ca1 Ca 0.04173 0.26148 0.50000 1.00000
  Ca2 Ca 0.54173 0.73852 0.00000 1.00000
  U1 U 0.45166 0.76213 0.50000 1.00000
  U2 U 0.95166 0.23787 0.00000 1.00000
  Pd1 Pd 0.50352 0.25035 0.75137 1.00000
  Pd2 Pd 0.00352 0.74965 0.25137 1.00000
  Pd3 Pd 0.50352 0.25035 0.24863 1.00000
  Pd4 Pd 0.00352 0.74965 0.74863 1.00000
  O1 O 0.24233 0.45277 0.00000 1.00000
  O2 O 0.77203 0.48577 0.15868 1.00000
  O3 O 0.77203 0.48577 0.84132 1.00000
  O4 O 0.27203 0.51423 0.34132 1.00000
  O5 O 0.27203 0.51423 0.65868 1.00000
  O6 O 0.74233 0.54723 0.50000 1.00000
  O7 O 0.20827 0.98988 0.00000 1.00000
  O8 O 0.75233 0.00126 0.84141 1.00000
  O9 O 0.75233 0.00126 0.15859 1.00000
  O10 O 0.25233 0.99874 0.65859 1.00000
  O11 O 0.25233 0.99874 0.34141 1.00000
  O12 O 0.70827 0.01012 0.50000 1.00000
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