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PmPr2Pd

Alexandria ALEX

Alex-ID: agm005692147 · Space group: Pnma (#62)

Basic Information

Formula
PmPr2Pd
Alex-ID
agm005692147
Elements
3
Sites
16
Space group
Pnma (#62)
Crystal system
orthorhombic
Volume
494.05
ų
Cell a
6.6332
Å
Cell b
7.2814
Å
Cell c
10.2290
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PmPr2Pd
Pm
4.00 · 25.0%
Pr
8.00 · 50.0%
Pd
4.00 · 25.0%

Energy & Stability

Energy above hull
0.0210
eV/atom
Formation energy
-0.3962
eV/atom
Corrected total energy
-84.3842
eV
Raw total energy
-84.3842
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0130
eV
DOS at Fermi level
17.8953
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

ABC2_6950_spg62

Decomposition

Pr PmPd

Computed at

2023-07-13 07:07:52.858405

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: agm005692147).

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 agm005692147
data_agm005692147
_cell_length_a     6.63319
_cell_length_b     7.28136
_cell_length_c     10.22904
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       494.04813
_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 0.64518 0.52644 0.25000 1.00000
  Pm2 Pm 0.85482 0.02644 0.25000 1.00000
  Pm3 Pm 0.35482 0.47356 0.75000 1.00000
  Pm4 Pm 0.14518 0.97356 0.75000 1.00000
  Pr1 Pr 0.16838 0.68112 0.06061 1.00000
  Pr2 Pr 0.33162 0.18112 0.43939 1.00000
  Pr3 Pr 0.83162 0.31888 0.56061 1.00000
  Pr4 Pr 0.66838 0.81888 0.93939 1.00000
  Pr5 Pr 0.83162 0.31888 0.93939 1.00000
  Pr6 Pr 0.66838 0.81888 0.56061 1.00000
  Pr7 Pr 0.16838 0.68112 0.43939 1.00000
  Pr8 Pr 0.33162 0.18112 0.06061 1.00000
  Pd1 Pd 0.06789 0.38291 0.25000 1.00000
  Pd2 Pd 0.43211 0.88291 0.25000 1.00000
  Pd3 Pd 0.93211 0.61709 0.75000 1.00000
  Pd4 Pd 0.56789 0.11709 0.75000 1.00000
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