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Ac6Pr8Pd

Alexandria ALEX

Alex-ID: agm072983299 · Space group: R-3 (#148)

Basic Information

Formula
Ac6Pr8Pd
Alex-ID
agm072983299
Elements
3
Sites
15
Space group
R-3 (#148)
Crystal system
trigonal
Volume
584.94
ų
Cell a
8.7255
Å
Cell b
8.7255
Å
Cell c
8.7255
Å
α angle
72.13
°
β angle
72.13
°
γ angle
72.13
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac6Pr8Pd
Ac
6.00 · 40.0%
Pr
8.00 · 53.3%
Pd
1.00 · 6.7%

Energy & Stability

Energy above hull
0.0695
eV/atom
Formation energy
-0.0432
eV/atom
Corrected total energy
-68.7632
eV
Raw total energy
-68.7632
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0068
eV
DOS at Fermi level
25.3045
Total magnetisation
-0.0002
μB

Additional Information

Prototype ID

AB6C8_134_spg166

Decomposition

Ac7Pd3 Ac Pr

Computed at

2024-10-07 02:38:38.304829

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: agm072983299).

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 agm072983299
data_agm072983299
_cell_length_a     8.72546
_cell_length_b     8.72546
_cell_length_c     8.72546
_cell_angle_alpha  72.13211
_cell_angle_beta   72.13211
_cell_angle_gamma  72.13211
_cell_volume       584.94209
_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 0.82356 0.54448 0.38768 1.00000
  Ac2 Ac 0.54448 0.38768 0.82356 1.00000
  Ac3 Ac 0.38768 0.82356 0.54448 1.00000
  Ac4 Ac 0.17644 0.45552 0.61232 1.00000
  Ac5 Ac 0.45552 0.61232 0.17644 1.00000
  Ac6 Ac 0.61232 0.17644 0.45552 1.00000
  Pr1 Pr 0.75431 0.75431 0.75431 1.00000
  Pr2 Pr 0.24569 0.24569 0.24569 1.00000
  Pr3 Pr 0.10955 0.66033 0.96062 1.00000
  Pr4 Pr 0.66033 0.96062 0.10955 1.00000
  Pr5 Pr 0.96062 0.10955 0.66033 1.00000
  Pr6 Pr 0.89045 0.33967 0.03938 1.00000
  Pr7 Pr 0.33967 0.03938 0.89045 1.00000
  Pr8 Pr 0.03938 0.89045 0.33967 1.00000
  Pd1 Pd 0.00000 0.00000 0.00000 1.00000
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