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Pm2Pd5

Alexandria ALEX

Alex-ID: agm008680418 · Space group: C2/m (#12)

Basic Information

Formula
Pm2Pd5
Alex-ID
agm008680418
Elements
2
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
139.63
ų
Cell a
5.3751
Å
Cell b
5.3751
Å
Cell c
6.9141
Å
α angle
71.43
°
β angle
71.43
°
γ angle
48.23
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm2Pd5
Pm
2.00 · 28.6%
Pd
5.00 · 71.4%

Energy & Stability

Energy above hull
0.0704
eV/atom
Formation energy
-0.7306
eV/atom
Corrected total energy
-40.5797
eV
Raw total energy
-40.5797
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0395
eV
DOS at Fermi level
3.1160
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5_11_spg12

Decomposition

Pm3Pd5 PmPd3

Computed at

2024-03-07 12:31:29.574244

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: agm008680418).

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 agm008680418
data_agm008680418
_cell_length_a     5.37506
_cell_length_b     5.37506
_cell_length_c     6.91414
_cell_angle_alpha  71.42970
_cell_angle_beta   71.42970
_cell_angle_gamma  48.23413
_cell_volume       139.62993
_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 0.86353 0.86353 0.76153 1.00000
  Pm2 Pm 0.13647 0.13647 0.23847 1.00000
  Pd1 Pd 0.50000 0.50000 0.00000 1.00000
  Pd2 Pd 0.62111 0.62111 0.56555 1.00000
  Pd3 Pd 0.37889 0.37889 0.43445 1.00000
  Pd4 Pd 0.85005 0.85005 0.19929 1.00000
  Pd5 Pd 0.14995 0.14995 0.80071 1.00000
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