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Pr8Ga2Pd

Alexandria ALEX

Alex-ID: agm005936668 · Space group: Immm (#71)

Basic Information

Formula
Pr8Ga2Pd
Alex-ID
agm005936668
Elements
3
Sites
11
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
325.10
ų
Cell a
5.3769
Å
Cell b
7.1559
Å
Cell c
9.5613
Å
α angle
111.98
°
β angle
106.33
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr8Ga2Pd
Pr
8.00 · 72.7%
Pd
1.00 · 9.1%
Ga
2.00 · 18.2%

Energy & Stability

Energy above hull
0.1150
eV/atom
Formation energy
-0.2449
eV/atom
Corrected total energy
-52.2172
eV
Raw total energy
-52.2172
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0332
eV
DOS at Fermi level
12.4991
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C8_743_spg71

Decomposition

Pr5Ga3 Pr7Pd3 Pr

Computed at

2023-10-18 07:58:22.751842

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: agm005936668).

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 agm005936668
data_agm005936668
_cell_length_a     5.37689
_cell_length_b     7.15589
_cell_length_c     9.56132
_cell_angle_alpha  111.97527
_cell_angle_beta   106.33059
_cell_angle_gamma  89.99997
_cell_volume       325.09689
_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 0.63419 0.86937 0.26838 1.00000
  Pr2 Pr 0.36581 0.60100 0.73163 1.00000
  Pr3 Pr 0.19868 0.19868 0.39735 1.00000
  Pr4 Pr 1.00000 0.25855 0.99999 1.00000
  Pr5 Pr 0.80132 0.80132 0.60265 1.00000
  Pr6 Pr 0.63419 0.39900 0.26837 1.00000
  Pr7 Pr 0.36581 0.13063 0.73162 1.00000
  Pr8 Pr 0.00000 0.74145 0.00001 1.00000
  Pd1 Pd 0.50001 0.00000 0.00000 1.00000
  Ga1 Ga 0.18424 0.68424 0.36848 1.00000
  Ga2 Ga 0.81576 0.31576 0.63152 1.00000
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