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AcPr(AlPd2)2

Alexandria ALEX

Alex-ID: agm034286279 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
AcPr(AlPd2)2
Alex-ID
agm034286279
Elements
4
Sites
8
Space group
R-3m (#166)
Crystal system
trigonal
Volume
172.15
ų
Cell a
10.4470
Å
Cell b
10.4470
Å
Cell c
10.4470
Å
α angle
24.48
°
β angle
24.48
°
γ angle
24.48
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AcPr(AlPd2)2
Ac
1.00 · 12.5%
Pr
1.00 · 12.5%
Al
2.00 · 25.0%
Pd
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0040
eV/atom
Formation energy
-0.8658
eV/atom
Corrected total energy
-44.0814
eV
Raw total energy
-44.0814
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.8943
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_78_spg166

Decomposition

PrAlPd2 AcAlPd2

Computed at

2024-09-25 11:30:14.325468

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: agm034286279).

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 agm034286279
data_agm034286279
_cell_length_a     10.44705
_cell_length_b     10.44705
_cell_length_c     10.44705
_cell_angle_alpha  24.48195
_cell_angle_beta   24.48195
_cell_angle_gamma  24.48195
_cell_volume       172.15445
_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
  Ac1 Ac 0.00000 0.00000 0.00000 1.00000
  Pr1 Pr 0.50000 0.50000 0.50000 1.00000
  Al1 Al 0.75466 0.75466 0.75466 1.00000
  Al2 Al 0.24534 0.24534 0.24534 1.00000
  Pd1 Pd 0.39825 0.39825 0.39825 1.00000
  Pd2 Pd 0.89395 0.89395 0.89395 1.00000
  Pd3 Pd 0.10605 0.10605 0.10605 1.00000
  Pd4 Pd 0.60175 0.60175 0.60175 1.00000
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