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Ca2PmPdO5

Alexandria ALEX

Alex-ID: agm005175779 · Space group: I4/mcm (#140)

Alexandria Database API

Basic Information

Formula
Ca2PmPdO5
Alex-ID
agm005175779
Elements
4
Sites
18
Space group
I4/mcm (#140)
Crystal system
tetragonal
Volume
241.71
ų
Cell a
6.3359
Å
Cell b
6.3359
Å
Cell c
7.5050
Å
α angle
114.97
°
β angle
114.97
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca2PmPdO5
Ca
4.00 · 22.2%
Pm
2.00 · 11.1%
Pd
2.00 · 11.1%
O
10.00 · 55.6%

Energy & Stability

Energy above hull
0.4354
eV/atom
Formation energy
-2.3783
eV/atom
Corrected total energy
-120.2858
eV
Raw total energy
-113.2629
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0082
eV
DOS at Fermi level
9.9503
Total magnetisation
2.0377
μB

Additional Information

Prototype ID

ABC2D5_205_spg140

Decomposition

CaPd3O4 Pm2Pd2O7 Ca6PdO8 Pm2O3

Computed at

2023-01-17 08:00:15.354898

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: agm005175779).

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 agm005175779
data_agm005175779
_cell_length_a     6.33589
_cell_length_b     6.33589
_cell_length_c     7.50503
_cell_angle_alpha  114.96786
_cell_angle_beta   114.96786
_cell_angle_gamma  90.00000
_cell_volume       241.70862
_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 0.16729 0.33271 0.00000 1.00000
  Ca2 Ca 0.66729 0.16729 1.00000 1.00000
  Ca3 Ca 0.33271 0.83271 0.00000 1.00000
  Ca4 Ca 0.83271 0.66729 0.00000 1.00000
  Pm1 Pm 0.25000 0.25000 0.50000 1.00000
  Pm2 Pm 0.75000 0.75000 0.50000 1.00000
  Pd1 Pd 0.25000 0.75000 0.50000 1.00000
  Pd2 Pd 0.75000 0.25000 0.50000 1.00000
  O1 O 0.97385 0.47385 0.27142 1.00000
  O2 O 0.70243 0.20243 0.72858 1.00000
  O3 O 0.02615 0.52615 0.72858 1.00000
  O4 O 0.20243 0.02615 0.72858 1.00000
  O5 O 0.52615 0.70243 0.72858 1.00000
  O6 O 0.79757 0.97385 0.27142 1.00000
  O7 O 0.47385 0.29757 0.27142 1.00000
  O8 O 0.29757 0.79757 0.27142 1.00000
  O9 O 0.50000 0.50000 0.00000 1.00000
  O10 O 0.00000 0.00000 0.00000 1.00000
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