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Ac2PuAl9

Alexandria ALEX

Alex-ID: agm003540752 · Space group: R-3m (#166)

Basic Information

Formula
Ac2PuAl9
Alex-ID
agm003540752
Elements
3
Sites
12
Space group
R-3m (#166)
Crystal system
trigonal
Volume
260.67
ų
Cell a
5.7616
Å
Cell b
5.7616
Å
Cell c
9.6583
Å
α angle
72.65
°
β angle
72.65
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac2PuAl9
Ac
2.00 · 16.7%
Pu
1.00 · 8.3%
Al
9.00 · 75.0%

Energy & Stability

Energy above hull
0.1008
eV/atom
Formation energy
-0.2449
eV/atom
Corrected total energy
-59.1975
eV
Raw total energy
-59.1975
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
14.9142
Total magnetisation
5.8115
μB

Additional Information

Prototype ID

AB2C9_0_spg166

Decomposition

PuAl3 Ac3Al8 AcAl4

Computed at

2022-03-18 18:21:20.541759

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: agm003540752).

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 agm003540752
data_agm003540752
_cell_length_a     5.76156
_cell_length_b     5.76156
_cell_length_c     9.65828
_cell_angle_alpha  72.64626
_cell_angle_beta   72.64626
_cell_angle_gamma  60.00000
_cell_volume       260.67053
_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 0.86027 0.86027 0.41918 1.00000
  Ac2 Ac 0.13973 0.13973 0.58082 1.00000
  Pu1 Pu 0.00000 0.00000 0.00000 1.00000
  Al1 Al 0.66550 0.66550 0.00350 1.00000
  Al2 Al 0.33450 0.33450 0.99650 1.00000
  Al3 Al 0.50000 0.50000 0.50000 1.00000
  Al4 Al 0.41900 0.41900 0.23592 1.00000
  Al5 Al 0.92609 0.41900 0.23592 1.00000
  Al6 Al 0.41900 0.92609 0.23592 1.00000
  Al7 Al 0.58100 0.58100 0.76408 1.00000
  Al8 Al 0.58100 0.07391 0.76408 1.00000
  Al9 Al 0.07391 0.58100 0.76408 1.00000
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