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PmCu3Pd

Alexandria ALEX

Alex-ID: agm003729005 · Space group: I-4m2 (#119)

Basic Information

Formula
PmCu3Pd
Alex-ID
agm003729005
Elements
3
Sites
10
Space group
I-4m2 (#119)
Crystal system
tetragonal
Volume
210.14
ų
Cell a
4.9364
Å
Cell b
4.9364
Å
Cell c
9.3033
Å
α angle
105.38
°
β angle
105.38
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PmCu3Pd
Pm
2.00 · 20.0%
Cu
6.00 · 60.0%
Pd
2.00 · 20.0%

Energy & Stability

Energy above hull
0.4713
eV/atom
Formation energy
0.1376
eV/atom
Corrected total energy
-43.4708
eV
Raw total energy
-43.4708
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.2092
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_4833_spg119

Decomposition

Cu PmPd

Computed at

2022-04-15 18:20:53.289402

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: agm003729005).

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 agm003729005
data_agm003729005
_cell_length_a     4.93639
_cell_length_b     4.93639
_cell_length_c     9.30334
_cell_angle_alpha  105.38490
_cell_angle_beta   105.38490
_cell_angle_gamma  90.00000
_cell_volume       210.14156
_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 0.58789 0.08789 0.17578 1.00000
  Pm2 Pm 0.91211 0.41211 0.82422 1.00000
  Cu1 Cu 0.61674 0.87161 0.74321 1.00000
  Cu2 Cu 0.12839 0.87352 0.25679 1.00000
  Cu3 Cu 0.12839 0.38326 0.25679 1.00000
  Cu4 Cu 0.12648 0.87161 0.74321 1.00000
  Cu5 Cu 0.30108 0.30108 0.60216 1.00000
  Cu6 Cu 0.69892 0.69892 0.39784 1.00000
  Pd1 Pd 0.00000 0.00000 0.00000 1.00000
  Pd2 Pd 0.25000 0.75000 0.50000 1.00000
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