Navigation

HEAS Data Platform · Materials Science Database

Pr3Ga3Pd8

Alexandria ALEX

Alex-ID: agm005687741 · Space group: C2/m (#12)

Basic Information

Formula
Pr3Ga3Pd8
Alex-ID
agm005687741
Elements
3
Sites
14
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
269.83
ų
Cell a
4.4666
Å
Cell b
8.3191
Å
Cell c
8.3892
Å
α angle
65.95
°
β angle
74.56
°
γ angle
74.43
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr3Ga3Pd8
Pr
3.00 · 21.4%
Ga
3.00 · 21.4%
Pd
8.00 · 57.1%

Energy & Stability

Energy above hull
0.0243
eV/atom
Formation energy
-0.7874
eV/atom
Corrected total energy
-76.0060
eV
Raw total energy
-76.0060
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0749
eV
DOS at Fermi level
6.3127
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B3C8_19_spg12

Decomposition

Pr4GaPd12 PrGaPd2 Pr(Ga2Pd3)2

Computed at

2023-06-29 09:49:00.272334

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: agm005687741).

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 agm005687741
data_agm005687741
_cell_length_a     4.46660
_cell_length_b     8.31906
_cell_length_c     8.38922
_cell_angle_alpha  65.95074
_cell_angle_beta   74.56111
_cell_angle_gamma  74.42761
_cell_volume       269.82525
_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
  Pr1 Pr 0.29481 0.73039 0.68000 1.00000
  Pr2 Pr 0.70519 0.26961 0.32000 1.00000
  Pr3 Pr 0.00000 0.00000 0.00000 1.00000
  Ga1 Ga 0.00000 0.50000 0.50000 1.00000
  Ga2 Ga 0.67045 0.66425 0.99485 1.00000
  Ga3 Ga 0.32955 0.33575 0.00515 1.00000
  Pd1 Pd 0.12282 0.16035 0.59401 1.00000
  Pd2 Pd 0.87718 0.83965 0.40599 1.00000
  Pd3 Pd 0.86978 0.42061 0.83982 1.00000
  Pd4 Pd 0.13022 0.57939 0.16018 1.00000
  Pd5 Pd 0.50349 0.66956 0.32346 1.00000
  Pd6 Pd 0.49651 0.33044 0.67654 1.00000
  Pd7 Pd 0.34538 0.04301 0.26624 1.00000
  Pd8 Pd 0.65462 0.95699 0.73376 1.00000
Get direct link