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Pm2PdPbO5

Alexandria ALEX

Alex-ID: agm005145835 · Space group: P4/mbm (#127)

Alexandria Database API

Basic Information

Formula
Pm2PdPbO5
Alex-ID
agm005145835
Elements
4
Sites
18
Space group
P4/mbm (#127)
Crystal system
tetragonal
Volume
266.92
ų
Cell a
5.8912
Å
Cell b
6.7312
Å
Cell c
6.7312
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm2PdPbO5
Pm
4.00 · 22.2%
Pd
2.00 · 11.1%
Pb
2.00 · 11.1%
O
10.00 · 55.6%

Energy & Stability

Energy above hull
0.0965
eV/atom
Formation energy
-2.5493
eV/atom
Corrected total energy
-132.2748
eV
Raw total energy
-125.2519
eV

Electronic Structure

Indirect band gap
2.0818
eV
Direct band gap
2.1084
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D5_70_spg127

Decomposition

Pd6PbO8 Pm2O3 Pd PbO

Computed at

2023-01-17 14:57:18.556769

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: agm005145835).

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 agm005145835
data_agm005145835
_cell_length_a     5.89119
_cell_length_b     6.73116
_cell_length_c     6.73116
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       266.92107
_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
  Pm1 Pm 0.50000 0.67306 0.17306 1.00000
  Pm2 Pm 0.50000 0.17306 0.32694 1.00000
  Pm3 Pm 0.50000 0.82694 0.67306 1.00000
  Pm4 Pm 0.50000 0.32694 0.82694 1.00000
  Pd1 Pd 0.00000 0.00000 0.50000 1.00000
  Pd2 Pd 0.00000 0.50000 0.00000 1.00000
  Pb1 Pb 0.00000 0.50000 0.50000 1.00000
  Pb2 Pb 0.00000 0.00000 0.00000 1.00000
  O1 O 0.50000 0.50000 0.50000 1.00000
  O2 O 0.50000 0.00000 0.00000 1.00000
  O3 O 0.25365 0.14131 0.64131 1.00000
  O4 O 0.25365 0.85869 0.35869 1.00000
  O5 O 0.25365 0.35869 0.14131 1.00000
  O6 O 0.25365 0.64131 0.85869 1.00000
  O7 O 0.74635 0.14131 0.64131 1.00000
  O8 O 0.74635 0.64131 0.85869 1.00000
  O9 O 0.74635 0.85869 0.35869 1.00000
  O10 O 0.74635 0.35869 0.14131 1.00000
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