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Pm5Cu2Pd5

Alexandria ALEX

Alex-ID: agm005666141 · Space group: C2/m (#12)

Basic Information

Formula
Pm5Cu2Pd5
Alex-ID
agm005666141
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
269.73
ų
Cell a
4.1191
Å
Cell b
7.9533
Å
Cell c
8.7920
Å
α angle
90.47
°
β angle
76.45
°
γ angle
74.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm5Cu2Pd5
Pm
5.00 · 41.7%
Cu
2.00 · 16.7%
Pd
5.00 · 41.7%

Energy & Stability

Energy above hull
0.0515
eV/atom
Formation energy
-0.6438
eV/atom
Corrected total energy
-65.7623
eV
Raw total energy
-65.7623
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.4206
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5C5_26_spg12

Decomposition

Cu PmPd

Computed at

2023-06-18 22:27:59.923808

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: agm005666141).

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 agm005666141
data_agm005666141
_cell_length_a     4.11908
_cell_length_b     7.95326
_cell_length_c     8.79198
_cell_angle_alpha  90.46653
_cell_angle_beta   76.45247
_cell_angle_gamma  74.99192
_cell_volume       269.73398
_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 0.00000 0.50000 0.50000 1.00000
  Pm2 Pm 0.68369 0.71365 0.91896 1.00000
  Pm3 Pm 0.37748 0.91896 0.32607 1.00000
  Pm4 Pm 0.62252 0.08104 0.67393 1.00000
  Pm5 Pm 0.31631 0.28635 0.08104 1.00000
  Cu1 Cu 0.38099 0.48060 0.75743 1.00000
  Cu2 Cu 0.61901 0.51940 0.24257 1.00000
  Pd1 Pd 0.72109 0.20883 0.34899 1.00000
  Pd2 Pd 0.93153 0.30689 0.83005 1.00000
  Pd3 Pd 0.06847 0.69311 0.16995 1.00000
  Pd4 Pd 0.27891 0.79117 0.65101 1.00000
  Pd5 Pd 0.00000 0.00000 0.00000 1.00000
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