Navigation

HEAS Data Platform · Materials Science Database

Pm5Pd3

Alexandria ALEX

Alex-ID: agm003290976 · Space group: I4/mcm (#140)

Basic Information

Formula
Pm5Pd3
Alex-ID
agm003290976
Elements
2
Sites
16
Space group
I4/mcm (#140)
Crystal system
tetragonal
Volume
419.05
ų
Cell a
6.3342
Å
Cell b
8.7286
Å
Cell c
8.7286
Å
α angle
82.43
°
β angle
68.73
°
γ angle
68.73
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm5Pd3
Pm
10.00 · 62.5%
Pd
6.00 · 37.5%

Energy & Stability

Energy above hull
0.0758
eV/atom
Formation energy
-0.5505
eV/atom
Corrected total energy
-87.4712
eV
Raw total energy
-87.4712
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0129
eV
DOS at Fermi level
18.6437
Total magnetisation
0.0008
μB

Additional Information

Prototype ID

A3B5_0_spg140

Decomposition

Pm7Pd3 PmPd

Computed at

2022-01-16 20:00:34.778866

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: agm003290976).

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 agm003290976
data_agm003290976
_cell_length_a     6.33417
_cell_length_b     8.72856
_cell_length_c     8.72856
_cell_angle_alpha  82.43481
_cell_angle_beta   68.72518
_cell_angle_gamma  68.72518
_cell_volume       419.05155
_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 0.25000 0.50000 0.50000 1.00000
  Pm2 Pm 0.75000 0.50000 0.50000 1.00000
  Pm3 Pm 0.91574 0.87397 0.29456 1.00000
  Pm4 Pm 0.08426 0.12603 0.70544 1.00000
  Pm5 Pm 0.41573 0.29456 0.87397 1.00000
  Pm6 Pm 0.58427 0.70544 0.12603 1.00000
  Pm7 Pm 0.71029 0.87397 0.70544 1.00000
  Pm8 Pm 0.28971 0.12603 0.29456 1.00000
  Pm9 Pm 0.78971 0.29456 0.12603 1.00000
  Pm10 Pm 0.21029 0.70544 0.87397 1.00000
  Pd1 Pd 0.25000 0.00000 0.00000 1.00000
  Pd2 Pd 0.75000 0.00000 0.00000 1.00000
  Pd3 Pd 0.84084 0.50000 0.81832 1.00000
  Pd4 Pd 0.15916 0.50000 0.18168 1.00000
  Pd5 Pd 0.34084 0.81832 0.50000 1.00000
  Pd6 Pd 0.65916 0.18168 0.50000 1.00000
Get direct link