Navigation

HEAS Data Platform · Materials Science Database

PmY3Pd4

Alexandria ALEX

Alex-ID: agm047972218 · Space group: P-1 (#2)

Basic Information

Formula
PmY3Pd4
Alex-ID
agm047972218
Elements
3
Sites
16
Space group
P-1 (#2)
Crystal system
triclinic
Volume
368.01
ų
Cell a
5.6445
Å
Cell b
5.9383
Å
Cell c
11.8940
Å
α angle
101.77
°
β angle
102.10
°
γ angle
102.16
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PmY3Pd4
Pm
2.00 · 12.5%
Y
6.00 · 37.5%
Pd
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0057
eV/atom
Formation energy
-0.8864
eV/atom
Corrected total energy
-104.0047
eV
Raw total energy
-104.0047
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0170
eV
DOS at Fermi level
11.4642
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4_158_spg2

Decomposition

YPd PmPd

Computed at

2024-11-01 11:19:53.602413

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: agm047972218).

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 agm047972218
data_agm047972218
_cell_length_a     5.64453
_cell_length_b     5.93833
_cell_length_c     11.89397
_cell_angle_alpha  101.76592
_cell_angle_beta   102.10424
_cell_angle_gamma  102.15626
_cell_volume       368.01321
_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 0.22045 0.30438 0.77736 1.00000
  Pm2 Pm 0.77955 0.69562 0.22264 1.00000
  Y1 Y 0.77225 0.69162 0.72126 1.00000
  Y2 Y 0.22576 0.80430 0.52885 1.00000
  Y3 Y 0.77424 0.19570 0.47115 1.00000
  Y4 Y 0.22775 0.30838 0.27874 1.00000
  Y5 Y 0.22612 0.80824 0.02780 1.00000
  Y6 Y 0.77388 0.19176 0.97220 1.00000
  Pd1 Pd 0.66646 0.16408 0.70705 1.00000
  Pd2 Pd 0.32808 0.83155 0.79145 1.00000
  Pd3 Pd 0.67280 0.67193 0.46210 1.00000
  Pd4 Pd 0.32720 0.32807 0.53790 1.00000
  Pd5 Pd 0.67192 0.16845 0.20855 1.00000
  Pd6 Pd 0.33354 0.83592 0.29295 1.00000
  Pd7 Pd 0.67392 0.66607 0.95758 1.00000
  Pd8 Pd 0.32608 0.33393 0.04242 1.00000
Get direct link