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Pm3Pd2Ru

Alexandria ALEX

Alex-ID: agm005708552 · Space group: Cmmm (#65)

Basic Information

Formula
Pm3Pd2Ru
Alex-ID
agm005708552
Elements
3
Sites
12
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
271.19
ų
Cell a
5.0204
Å
Cell b
7.9013
Å
Cell c
7.2101
Å
α angle
90.00
°
β angle
90.00
°
γ angle
71.48
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm3Pd2Ru
Pm
6.00 · 50.0%
Pd
4.00 · 33.3%
Ru
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0354
eV/atom
Formation energy
-0.5930
eV/atom
Corrected total energy
-74.9426
eV
Raw total energy
-74.9426
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0010
eV
DOS at Fermi level
5.8580
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_906_spg65

Decomposition

Pm5Ru2 PmPd PmRu2

Computed at

2023-08-24 16:46:54.609812

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: agm005708552).

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 agm005708552
data_agm005708552
_cell_length_a     5.02042
_cell_length_b     7.90126
_cell_length_c     7.21011
_cell_angle_alpha  90.00042
_cell_angle_beta   90.00132
_cell_angle_gamma  71.47625
_cell_volume       271.19079
_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 0.83080 0.33854 0.75893 1.00000
  Pm2 Pm 0.49994 1.00000 0.24340 1.00000
  Pm3 Pm 0.16920 0.66146 0.24107 1.00000
  Pm4 Pm 0.83066 0.33854 0.24107 1.00000
  Pm5 Pm 0.16934 0.66146 0.75893 1.00000
  Pm6 Pm 0.50006 0.00000 0.75660 1.00000
  Pd1 Pd 0.00000 0.00000 0.00000 1.00000
  Pd2 Pd 0.00000 0.00000 0.50000 1.00000
  Pd3 Pd 0.33385 0.33230 0.50000 1.00000
  Pd4 Pd 0.66615 0.66770 0.50000 1.00000
  Ru1 Ru 0.33408 0.33184 1.00000 1.00000
  Ru2 Ru 0.66592 0.66816 0.00000 1.00000
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