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Pm2AlPd3

Alexandria ALEX

Alex-ID: agm005686161 · Space group: P6_3/mmc (#194)

Basic Information

Formula
Pm2AlPd3
Alex-ID
agm005686161
Elements
3
Sites
12
Space group
P6_3/mmc (#194)
Crystal system
hexagonal
Volume
236.71
ų
Cell a
5.6823
Å
Cell b
5.6823
Å
Cell c
8.4651
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm2AlPd3
Pm
4.00 · 33.3%
Al
2.00 · 16.7%
Pd
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0484
eV/atom
Formation energy
-0.8237
eV/atom
Corrected total energy
-67.5346
eV
Raw total energy
-67.5346
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0126
eV
DOS at Fermi level
10.0984
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_9_spg194

Decomposition

PmAlPd2 PmPd

Computed at

2023-08-07 03:51:44.055292

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: agm005686161).

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 agm005686161
data_agm005686161
_cell_length_a     5.68232
_cell_length_b     5.68232
_cell_length_c     8.46510
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       236.70878
_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 0.66667 0.33333 0.44167 1.00000
  Pm2 Pm 0.33333 0.66667 0.55833 1.00000
  Pm3 Pm 0.33333 0.66667 0.94167 1.00000
  Pm4 Pm 0.66667 0.33333 0.05833 1.00000
  Al1 Al 0.00000 0.00000 0.50000 1.00000
  Al2 Al 0.00000 0.00000 0.00000 1.00000
  Pd1 Pd 0.16673 0.33346 0.25000 1.00000
  Pd2 Pd 0.33346 0.16673 0.75000 1.00000
  Pd3 Pd 0.83327 0.66654 0.75000 1.00000
  Pd4 Pd 0.16673 0.83327 0.25000 1.00000
  Pd5 Pd 0.83327 0.16673 0.75000 1.00000
  Pd6 Pd 0.66654 0.83327 0.25000 1.00000
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