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PmDyPd

Alexandria ALEX

Alex-ID: agm005669172 · Space group: Pmma (#51)

Basic Information

Formula
PmDyPd
Alex-ID
agm005669172
Elements
3
Sites
18
Space group
Pmma (#51)
Crystal system
orthorhombic
Volume
480.14
ų
Cell a
3.8459
Å
Cell b
8.2375
Å
Cell c
15.1556
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PmDyPd
Pm
6.00 · 33.3%
Dy
6.00 · 33.3%
Pd
6.00 · 33.3%

Energy & Stability

Energy above hull
0.0394
eV/atom
Formation energy
-0.5775
eV/atom
Corrected total energy
-97.6779
eV
Raw total energy
-97.6779
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0012
eV
DOS at Fermi level
18.4079
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

ABC_8591_spg51

Decomposition

DyPd Pm

Computed at

2023-06-18 05:53:15.049982

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: agm005669172).

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 agm005669172
data_agm005669172
_cell_length_a     3.84590
_cell_length_b     8.23751
_cell_length_c     15.15555
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       480.13722
_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 0.20026 0.94383 1.00000
  Pm2 Pm 0.00000 0.79974 0.05617 1.00000
  Pm3 Pm 0.00000 0.20026 0.55617 1.00000
  Pm4 Pm 0.00000 0.79974 0.44383 1.00000
  Pm5 Pm 0.00000 0.12470 0.25000 1.00000
  Pm6 Pm 0.00000 0.87530 0.75000 1.00000
  Dy1 Dy 0.50000 0.42000 0.11034 1.00000
  Dy2 Dy 0.50000 0.58000 0.88966 1.00000
  Dy3 Dy 0.50000 0.42000 0.38966 1.00000
  Dy4 Dy 0.50000 0.58000 0.61034 1.00000
  Dy5 Dy 0.50000 0.75726 0.25000 1.00000
  Dy6 Dy 0.50000 0.24274 0.75000 1.00000
  Pd1 Pd 0.50000 0.06996 0.09502 1.00000
  Pd2 Pd 0.50000 0.93004 0.90498 1.00000
  Pd3 Pd 0.50000 0.06996 0.40498 1.00000
  Pd4 Pd 0.50000 0.93004 0.59502 1.00000
  Pd5 Pd 0.00000 0.49501 0.25000 1.00000
  Pd6 Pd 0.00000 0.50499 0.75000 1.00000
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