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PmNd(AlPd2)2

Alexandria ALEX

Alex-ID: agm037246769 · Space group: R-3m (#166)

Basic Information

Formula
PmNd(AlPd2)2
Alex-ID
agm037246769
Elements
4
Sites
8
Space group
R-3m (#166)
Crystal system
trigonal
Volume
161.90
ų
Cell a
9.9201
Å
Cell b
9.9201
Å
Cell c
9.9201
Å
α angle
25.72
°
β angle
25.72
°
γ angle
25.72
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PmNd(AlPd2)2
Pm
1.00 · 12.5%
Nd
1.00 · 12.5%
Al
2.00 · 25.0%
Pd
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0130
eV/atom
Formation energy
-0.8698
eV/atom
Corrected total energy
-44.7440
eV
Raw total energy
-44.7440
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.6292
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_78_spg166

Decomposition

PmAlPd2 NdAlPd2

Computed at

2025-07-01 15:41:04

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: agm037246769).

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 agm037246769
data_agm037246769
_cell_length_a     9.92014
_cell_length_b     9.92014
_cell_length_c     9.92014
_cell_angle_alpha  25.72061
_cell_angle_beta   25.72061
_cell_angle_gamma  25.72061
_cell_volume       161.90358
_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 0.00000 0.00000 1.00000
  Nd1 Nd 0.50000 0.50000 0.50000 1.00000
  Al1 Al 0.25064 0.25064 0.25064 1.00000
  Al2 Al 0.74936 0.74936 0.74936 1.00000
  Pd1 Pd 0.60604 0.60604 0.60604 1.00000
  Pd2 Pd 0.10486 0.10486 0.10486 1.00000
  Pd3 Pd 0.89514 0.89514 0.89514 1.00000
  Pd4 Pd 0.39396 0.39396 0.39396 1.00000
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