Pa(Al5Pd)2

Alexandria ALEX

Alex-ID: agm005742226 · Space group: Cmcm (#63)

Alexandria Database API

Basic Information

Formula

Pa(Al5Pd)2

Alex-ID

agm005742226

Elements

Sites

Space group

Cmcm (#63)

Crystal system

orthorhombic

Volume

437.56

Å³

Cell a

6.8545

Cell b

6.8545

Cell c

9.3936

α angle

90.00

β angle

90.00

γ angle

97.51

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Pa(Al5Pd)2

2.00 · 7.7%

20.00 · 76.9%

4.00 · 15.4%

Energy & Stability

Energy above hull

0.0327

eV/atom

Formation energy

-0.3588

eV/atom

Corrected total energy

-124.0073

Raw total energy

-124.0073

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0079

DOS at Fermi level

17.9929

Total magnetisation

-0.0079

μB

Additional Information

Prototype ID

AB2C10_2_spg63

Decomposition

Al21Pd8 PaAl5Pd Al

Computed at

2023-07-01 06:05:06.625568

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: agm005742226).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm005742226
data_agm005742226
_cell_length_a     6.85451
_cell_length_b     6.85451
_cell_length_c     9.39360
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  97.51130
_cell_volume       437.56457
_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 0.88449 0.11551 0.75000 1.00000
  Pa2 Pa 0.11551 0.88449 0.25000 1.00000
  Al1 Al 0.39154 0.13368 0.75000 1.00000
  Al2 Al 0.60846 0.86632 0.25000 1.00000
  Al3 Al 0.86632 0.60846 0.75000 1.00000
  Al4 Al 0.13368 0.39154 0.25000 1.00000
  Al5 Al 0.52556 0.76949 0.75000 1.00000
  Al6 Al 0.47444 0.23051 0.25000 1.00000
  Al7 Al 0.23051 0.47444 0.75000 1.00000
  Al8 Al 0.76949 0.52556 0.25000 1.00000
  Al9 Al 0.84217 0.15783 0.39827 1.00000
  Al10 Al 0.15783 0.84217 0.89827 1.00000
  Al11 Al 0.84217 0.15783 0.10173 1.00000
  Al12 Al 0.15783 0.84217 0.60173 1.00000
  Al13 Al 0.61592 0.38408 0.93335 1.00000
  Al14 Al 0.38408 0.61592 0.43335 1.00000
  Al15 Al 0.61592 0.38408 0.56665 1.00000
  Al16 Al 0.38408 0.61592 0.06665 1.00000
  Al17 Al 0.78583 0.78583 0.00000 1.00000
  Al18 Al 0.21417 0.21417 0.50000 1.00000
  Al19 Al 0.21417 0.21417 0.00000 1.00000
  Al20 Al 0.78583 0.78583 0.50000 1.00000
  Pd1 Pd 0.50000 0.00000 0.00000 1.00000
  Pd2 Pd 0.50000 0.00000 0.50000 1.00000
  Pd3 Pd 0.00000 0.50000 0.50000 1.00000
  Pd4 Pd 0.00000 0.50000 0.00000 1.00000

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