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Ac2Pr2Pd3

Alexandria ALEX

Alex-ID: agm010056905 · Space group: I2_13 (#199)

Basic Information

Formula
Ac2Pr2Pd3
Alex-ID
agm010056905
Elements
3
Sites
14
Space group
I2_13 (#199)
Crystal system
cubic
Volume
408.71
ų
Cell a
8.0974
Å
Cell b
8.0974
Å
Cell c
8.0974
Å
α angle
109.47
°
β angle
109.47
°
γ angle
109.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac2Pr2Pd3
Ac
4.00 · 28.6%
Pr
4.00 · 28.6%
Pd
6.00 · 42.9%

Energy & Stability

Energy above hull
0.0528
eV/atom
Formation energy
-0.6389
eV/atom
Corrected total energy
-75.6715
eV
Raw total energy
-75.6715
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0142
eV
DOS at Fermi level
13.0485
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C3_92_spg199

Decomposition

Pr7Pd3 PrPd AcPd

Computed at

2024-03-31 14:29:53

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: agm010056905).

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 agm010056905
data_agm010056905
_cell_length_a     8.09740
_cell_length_b     8.09740
_cell_length_c     8.09740
_cell_angle_alpha  109.47122
_cell_angle_beta   109.47122
_cell_angle_gamma  109.47122
_cell_volume       408.70949
_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 0.50000 0.00000 0.38587 1.00000
  Ac2 Ac 0.38587 0.50000 0.00000 1.00000
  Ac3 Ac 0.11413 0.11413 0.11413 1.00000
  Ac4 Ac 0.00000 0.38587 0.50000 1.00000
  Pr1 Pr 0.88507 0.50000 0.00000 1.00000
  Pr2 Pr 0.50000 0.00000 0.88507 1.00000
  Pr3 Pr 0.61493 0.61493 0.61493 1.00000
  Pr4 Pr 0.00000 0.88507 0.50000 1.00000
  Pd1 Pd 0.37774 0.25000 0.62774 1.00000
  Pd2 Pd 0.12226 0.75000 0.87226 1.00000
  Pd3 Pd 0.87226 0.12226 0.75000 1.00000
  Pd4 Pd 0.62774 0.37774 0.25000 1.00000
  Pd5 Pd 0.75000 0.87226 0.12226 1.00000
  Pd6 Pd 0.25000 0.62774 0.37774 1.00000
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