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Pr3Ga8Pd3

Alexandria ALEX

Alex-ID: agm005682486 · Space group: C2/m (#12)

Basic Information

Formula
Pr3Ga8Pd3
Alex-ID
agm005682486
Elements
3
Sites
14
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
275.21
ų
Cell a
4.5276
Å
Cell b
8.3274
Å
Cell c
8.4585
Å
α angle
65.67
°
β angle
74.48
°
γ angle
74.23
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr3Ga8Pd3
Pr
3.00 · 21.4%
Ga
8.00 · 57.1%
Pd
3.00 · 21.4%

Energy & Stability

Energy above hull
0.0575
eV/atom
Formation energy
-0.6876
eV/atom
Corrected total energy
-63.7906
eV
Raw total energy
-63.7906
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.6338
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B3C8_19_spg12

Decomposition

PrGa3Pd Pr2Ga5Pd3 PrGa2

Computed at

2023-06-29 09:50:23.117991

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: agm005682486).

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 agm005682486
data_agm005682486
_cell_length_a     4.52759
_cell_length_b     8.32741
_cell_length_c     8.45851
_cell_angle_alpha  65.67019
_cell_angle_beta   74.47641
_cell_angle_gamma  74.22570
_cell_volume       275.20584
_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 0.29097 0.72103 0.69703 1.00000
  Pr2 Pr 0.70903 0.27897 0.30297 1.00000
  Pr3 Pr 0.00000 0.00000 0.00000 1.00000
  Ga1 Ga 0.13805 0.14896 0.57494 1.00000
  Ga2 Ga 0.86195 0.85104 0.42506 1.00000
  Ga3 Ga 0.85011 0.43414 0.86564 1.00000
  Ga4 Ga 0.14989 0.56586 0.13436 1.00000
  Ga5 Ga 0.50505 0.66882 0.32108 1.00000
  Ga6 Ga 0.49495 0.33118 0.67892 1.00000
  Ga7 Ga 0.34887 0.02037 0.28189 1.00000
  Ga8 Ga 0.65113 0.97963 0.71811 1.00000
  Pd1 Pd 0.00000 0.50000 0.50000 1.00000
  Pd2 Pd 0.65276 0.69822 0.99627 1.00000
  Pd3 Pd 0.34724 0.30178 0.00373 1.00000
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