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PmAl3Pd2

Alexandria ALEX

Alex-ID: agm005704882 · Space group: C2/m (#12)

Basic Information

Formula
PmAl3Pd2
Alex-ID
agm005704882
Elements
3
Sites
18
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
337.62
ų
Cell a
4.2204
Å
Cell b
8.6164
Å
Cell c
10.0925
Å
α angle
107.83
°
β angle
90.00
°
γ angle
104.18
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PmAl3Pd2
Pm
3.00 · 16.7%
Al
9.00 · 50.0%
Pd
6.00 · 33.3%

Energy & Stability

Energy above hull
0.0514
eV/atom
Formation energy
-0.7950
eV/atom
Corrected total energy
-93.4285
eV
Raw total energy
-93.4285
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0510
eV
DOS at Fermi level
8.9913
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_326_spg12

Decomposition

PmAl3Pd2

Computed at

2023-08-07 03:32:10.396172

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: agm005704882).

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 agm005704882
data_agm005704882
_cell_length_a     4.22041
_cell_length_b     8.61640
_cell_length_c     10.09254
_cell_angle_alpha  107.83060
_cell_angle_beta   90.00000
_cell_angle_gamma  104.17625
_cell_volume       337.62389
_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 0.15729 0.31457 0.70526 1.00000
  Pm2 Pm 0.84271 0.68543 0.29474 1.00000
  Pm3 Pm 0.00000 0.00000 0.00000 1.00000
  Al1 Al 0.04373 0.08747 0.35579 1.00000
  Al2 Al 0.95627 0.91253 0.64421 1.00000
  Al3 Al 0.21432 0.42864 0.39033 1.00000
  Al4 Al 0.78568 0.57136 0.60967 1.00000
  Al5 Al 0.62974 0.25949 0.20081 1.00000
  Al6 Al 0.37026 0.74051 0.79919 1.00000
  Al7 Al 0.50000 0.00000 0.50000 1.00000
  Al8 Al 0.32663 0.65326 0.03505 1.00000
  Al9 Al 0.67337 0.34674 0.96495 1.00000
  Pd1 Pd 0.19853 0.39706 0.12608 1.00000
  Pd2 Pd 0.80147 0.60294 0.87392 1.00000
  Pd3 Pd 0.47608 0.95217 0.22315 1.00000
  Pd4 Pd 0.52392 0.04783 0.77685 1.00000
  Pd5 Pd 0.36115 0.72229 0.54928 1.00000
  Pd6 Pd 0.63885 0.27771 0.45072 1.00000
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