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Pm3Al7Pd4

Alexandria ALEX

Alex-ID: agm005704797 · Space group: C2/m (#12)

Basic Information

Formula
Pm3Al7Pd4
Alex-ID
agm005704797
Elements
3
Sites
14
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
269.24
ų
Cell a
4.3428
Å
Cell b
8.2219
Å
Cell c
8.4961
Å
α angle
69.30
°
β angle
75.19
°
γ angle
74.69
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm3Al7Pd4
Pm
3.00 · 21.4%
Al
7.00 · 50.0%
Pd
4.00 · 28.6%

Energy & Stability

Energy above hull
0.0227
eV/atom
Formation energy
-0.7743
eV/atom
Corrected total energy
-72.0823
eV
Raw total energy
-72.0823
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0614
eV
DOS at Fermi level
7.5872
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C7_31_spg12

Decomposition

Pm3Al7Pd2 PmAlPd PmAl3Pd2

Computed at

2023-06-29 15:51:49.994674

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: agm005704797).

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 agm005704797
data_agm005704797
_cell_length_a     4.34281
_cell_length_b     8.22195
_cell_length_c     8.49613
_cell_angle_alpha  69.29648
_cell_angle_beta   75.19229
_cell_angle_gamma  74.68660
_cell_volume       269.23994
_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 0.30940 0.18878 0.19242 1.00000
  Pm2 Pm 0.69060 0.81122 0.80758 1.00000
  Pm3 Pm 0.00000 0.50000 0.50000 1.00000
  Al1 Al 0.31963 0.83437 0.52637 1.00000
  Al2 Al 0.49644 0.21391 0.79321 1.00000
  Al3 Al 0.84869 0.37937 0.92325 1.00000
  Al4 Al 0.68037 0.16563 0.47363 1.00000
  Al5 Al 0.15131 0.62063 0.07675 1.00000
  Al6 Al 0.00000 0.00000 0.00000 1.00000
  Al7 Al 0.50356 0.78609 0.20679 1.00000
  Pd1 Pd 0.66037 0.46551 0.21375 1.00000
  Pd2 Pd 0.33963 0.53449 0.78625 1.00000
  Pd3 Pd 0.88057 0.89417 0.34469 1.00000
  Pd4 Pd 0.11943 0.10583 0.65531 1.00000
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