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Pa3Al3RePd2

Alexandria ALEX

Alex-ID: agm033106728 · Space group: P-62m (#189)

Alexandria Database API

Basic Information

Formula
Pa3Al3RePd2
Alex-ID
agm033106728
Elements
4
Sites
9
Space group
P-62m (#189)
Crystal system
hexagonal
Volume
177.18
ų
Cell a
6.8394
Å
Cell b
6.8394
Å
Cell c
4.3738
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pa3Al3RePd2
Pa
3.00 · 33.3%
Al
3.00 · 33.3%
Re
1.00 · 11.1%
Pd
2.00 · 22.2%

Energy & Stability

Energy above hull
0.0465
eV/atom
Formation energy
-0.4960
eV/atom
Corrected total energy
-67.0304
eV
Raw total energy
-67.0303
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.5358
Total magnetisation
-0.0003
μB

Additional Information

Prototype ID

AB2C3D3_0_spg189

Decomposition

Pa3Al3Re2Pd Pa AlPd

Computed at

2024-10-26 08:34:56.026736

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: agm033106728).

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 agm033106728
data_agm033106728
_cell_length_a     6.83943
_cell_length_b     6.83943
_cell_length_c     4.37375
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       177.18437
_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
  Pa1 Pa 0.58743 0.58743 0.00000 1.00000
  Pa2 Pa 0.00000 0.41257 0.00000 1.00000
  Pa3 Pa 0.41257 0.00000 0.00000 1.00000
  Al1 Al 0.76691 0.00000 0.50000 1.00000
  Al2 Al 0.00000 0.76691 0.50000 1.00000
  Al3 Al 0.23309 0.23309 0.50000 1.00000
  Re1 Re 0.00000 0.00000 0.00000 1.00000
  Pd1 Pd 0.66667 0.33333 0.50000 1.00000
  Pd2 Pd 0.33333 0.66667 0.50000 1.00000
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