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Ac8Pr6Ni

Alexandria ALEX

Alex-ID: agm071674071 · Space group: R-3 (#148)

Basic Information

Formula
Ac8Pr6Ni
Alex-ID
agm071674071
Elements
3
Sites
15
Space group
R-3 (#148)
Crystal system
trigonal
Volume
597.63
ų
Cell a
8.7689
Å
Cell b
8.7689
Å
Cell c
8.7689
Å
α angle
72.62
°
β angle
72.62
°
γ angle
72.62
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac8Pr6Ni
Ac
8.00 · 53.3%
Pr
6.00 · 40.0%
Ni
1.00 · 6.7%

Energy & Stability

Energy above hull
0.0558
eV/atom
Formation energy
0.0153
eV/atom
Corrected total energy
-67.1261
eV
Raw total energy
-67.1261
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0142
eV
DOS at Fermi level
25.4542
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB6C8_62_spg148

Decomposition

Pr3Ni Ac Pr

Computed at

2024-10-06 22:26:46.373246

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: agm071674071).

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 agm071674071
data_agm071674071
_cell_length_a     8.76887
_cell_length_b     8.76887
_cell_length_c     8.76887
_cell_angle_alpha  72.61917
_cell_angle_beta   72.61917
_cell_angle_gamma  72.61917
_cell_volume       597.63233
_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 0.74178 0.74178 0.74178 1.00000
  Ac2 Ac 0.25822 0.25822 0.25822 1.00000
  Ac3 Ac 0.11869 0.66781 0.95454 1.00000
  Ac4 Ac 0.66781 0.95454 0.11869 1.00000
  Ac5 Ac 0.95454 0.11869 0.66781 1.00000
  Ac6 Ac 0.88131 0.33219 0.04546 1.00000
  Ac7 Ac 0.33219 0.04546 0.88131 1.00000
  Ac8 Ac 0.04546 0.88131 0.33219 1.00000
  Pr1 Pr 0.81480 0.52977 0.40061 1.00000
  Pr2 Pr 0.52977 0.40061 0.81480 1.00000
  Pr3 Pr 0.40061 0.81480 0.52977 1.00000
  Pr4 Pr 0.18520 0.47023 0.59939 1.00000
  Pr5 Pr 0.47023 0.59939 0.18520 1.00000
  Pr6 Pr 0.59939 0.18520 0.47023 1.00000
  Ni1 Ni 0.00000 0.00000 0.00000 1.00000
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