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Pr8Al2Pd

Alexandria ALEX

Alex-ID: agm005950243 · Space group: Immm (#71)

Basic Information

Formula
Pr8Al2Pd
Alex-ID
agm005950243
Elements
3
Sites
11
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
330.34
ų
Cell a
5.4654
Å
Cell b
7.1769
Å
Cell c
9.5534
Å
α angle
112.06
°
β angle
106.62
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr8Al2Pd
Pr
8.00 · 72.7%
Al
2.00 · 18.2%
Pd
1.00 · 9.1%

Energy & Stability

Energy above hull
0.0843
eV/atom
Formation energy
-0.1995
eV/atom
Corrected total energy
-53.1499
eV
Raw total energy
-53.1499
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0130
eV
DOS at Fermi level
12.7350
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C8_743_spg71

Decomposition

PrAlPd PrAl Pr

Computed at

2023-09-24 12:47:26

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: agm005950243).

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 agm005950243
data_agm005950243
_cell_length_a     5.46541
_cell_length_b     7.17685
_cell_length_c     9.55342
_cell_angle_alpha  112.05780
_cell_angle_beta   106.62129
_cell_angle_gamma  89.99999
_cell_volume       330.34427
_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 0.63448 0.87180 0.26895 1.00000
  Pr2 Pr 0.36536 0.60260 0.73073 1.00000
  Pr3 Pr 0.19718 0.19705 0.39435 1.00000
  Pr4 Pr 0.00002 0.25803 0.00004 1.00000
  Pr5 Pr 0.80282 0.80295 0.60565 1.00000
  Pr6 Pr 0.63464 0.39740 0.26927 1.00000
  Pr7 Pr 0.36552 0.12820 0.73105 1.00000
  Pr8 Pr 0.99998 0.74197 0.99996 1.00000
  Al1 Al 0.18452 0.68455 0.36904 1.00000
  Al2 Al 0.81548 0.31545 0.63096 1.00000
  Pd1 Pd 0.50000 0.00000 0.00000 1.00000
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