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Ca4Pr4Fe(PdO5)3

Alexandria ALEX

Alex-ID: agm011007449 · Space group: P2/m (#10)

Alexandria Database API

Basic Information

Formula
Ca4Pr4Fe(PdO5)3
Alex-ID
agm011007449
Elements
5
Sites
27
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
400.05
ų
Cell a
3.9691
Å
Cell b
8.2155
Å
Cell c
12.2735
Å
α angle
88.33
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca4Pr4Fe(PdO5)3
Ca
4.00 · 14.8%
Pr
4.00 · 14.8%
Fe
1.00 · 3.7%
Pd
3.00 · 11.1%
O
15.00 · 55.6%

Energy & Stability

Energy above hull
0.1729
eV/atom
Formation energy
-2.6061
eV/atom
Corrected total energy
-195.9221
eV
Raw total energy
-182.6548
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0571
eV
DOS at Fermi level
2.3106
Total magnetisation
4.5842
μB

Additional Information

Prototype ID

AB3C4D4E15_1_spg10

Decomposition

Pr3FeO6 CaPd3O4 Ca6PdO8 CaO Pr2O3

Computed at

2024-07-12 02:57:24.199891

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: agm011007449).

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 agm011007449
data_agm011007449
_cell_length_a     3.96909
_cell_length_b     8.21552
_cell_length_c     12.27348
_cell_angle_alpha  88.33279
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       400.04647
_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 0.50000 0.49801 0.17136 1.00000
  Ca2 Ca 0.50000 0.50199 0.82864 1.00000
  Ca3 Ca 0.00000 0.78159 0.64315 1.00000
  Ca4 Ca 0.00000 0.21841 0.35685 1.00000
  Pr1 Pr 0.00000 0.25293 0.63108 1.00000
  Pr2 Pr 0.00000 0.74707 0.36892 1.00000
  Pr3 Pr 0.50000 0.92117 0.13385 1.00000
  Pr4 Pr 0.50000 0.07883 0.86615 1.00000
  Fe1 Fe 0.50000 0.00000 0.50000 1.00000
  Pd1 Pd 0.00000 0.21339 0.08923 1.00000
  Pd2 Pd 0.50000 0.50000 0.50000 1.00000
  Pd3 Pd 0.00000 0.78661 0.91077 1.00000
  O1 O 0.50000 0.22061 0.05717 1.00000
  O2 O 0.00000 0.23995 0.82084 1.00000
  O3 O 0.50000 0.58486 0.34074 1.00000
  O4 O 0.00000 0.50000 0.50000 1.00000
  O5 O 0.50000 0.41514 0.65926 1.00000
  O6 O 0.50000 0.77939 0.94283 1.00000
  O7 O 0.00000 0.76005 0.17916 1.00000
  O8 O 0.50000 0.75641 0.53457 1.00000
  O9 O 0.00000 0.62071 0.79335 1.00000
  O10 O 0.00000 0.00000 0.00000 1.00000
  O11 O 0.50000 0.96808 0.32650 1.00000
  O12 O 0.00000 0.00000 0.50000 1.00000
  O13 O 0.50000 0.03192 0.67350 1.00000
  O14 O 0.00000 0.37929 0.20665 1.00000
  O15 O 0.50000 0.24359 0.46543 1.00000
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