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Pm3PrPd2

Alexandria ALEX

Alex-ID: agm040388236 · Space group: P4/mmm (#123)

Basic Information

Formula
Pm3PrPd2
Alex-ID
agm040388236
Elements
3
Sites
6
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
164.40
ų
Cell a
3.6131
Å
Cell b
3.6131
Å
Cell c
12.5936
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm3PrPd2
Pm
3.00 · 50.0%
Pr
1.00 · 16.7%
Pd
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0723
eV/atom
Formation energy
-0.4847
eV/atom
Corrected total energy
-32.3297
eV
Raw total energy
-32.3297
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0196
eV
DOS at Fermi level
7.7905
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB2C3_1667_spg25

Decomposition

Pm2Pr Pr PmPd

Computed at

2025-04-14 05:09:27

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: agm040388236).

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 agm040388236
data_agm040388236
_cell_length_a     3.61310
_cell_length_b     3.61310
_cell_length_c     12.59360
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       164.40323
_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 0.50000 0.50000 0.00000 1.00000
  Pm2 Pm 0.50000 0.50000 0.71787 1.00000
  Pm3 Pm 0.50000 0.50000 0.28213 1.00000
  Pr1 Pr 0.00000 0.00000 0.50000 1.00000
  Pd1 Pd 0.00000 0.00000 0.85694 1.00000
  Pd2 Pd 0.00000 0.00000 0.14306 1.00000
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