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AcPm2Al9

Alexandria ALEX

Alex-ID: agm003540751 · Space group: R-3m (#166)

Basic Information

Formula
AcPm2Al9
Alex-ID
agm003540751
Elements
3
Sites
12
Space group
R-3m (#166)
Crystal system
trigonal
Volume
253.34
ų
Cell a
5.7446
Å
Cell b
5.7446
Å
Cell c
9.4644
Å
α angle
72.33
°
β angle
72.33
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AcPm2Al9
Ac
1.00 · 8.3%
Pm
2.00 · 16.7%
Al
9.00 · 75.0%

Energy & Stability

Energy above hull
0.0371
eV/atom
Formation energy
-0.3835
eV/atom
Corrected total energy
-51.9216
eV
Raw total energy
-51.9216
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1026
eV
DOS at Fermi level
4.8640
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C9_0_spg166

Decomposition

PmAl3 Ac3Al8 AcAl4

Computed at

2022-03-18 18:28:24.469849

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: agm003540751).

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 agm003540751
data_agm003540751
_cell_length_a     5.74464
_cell_length_b     5.74464
_cell_length_c     9.46440
_cell_angle_alpha  72.33285
_cell_angle_beta   72.33285
_cell_angle_gamma  60.00000
_cell_volume       253.33660
_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
  Pm1 Pm 0.85858 0.85858 0.42425 1.00000
  Pm2 Pm 0.14142 0.14142 0.57575 1.00000
  Al1 Al 0.66404 0.66404 0.00787 1.00000
  Al2 Al 0.33596 0.33596 0.99213 1.00000
  Al3 Al 0.50000 0.50000 0.50000 1.00000
  Al4 Al 0.41210 0.41210 0.25119 1.00000
  Al5 Al 0.92462 0.41210 0.25119 1.00000
  Al6 Al 0.41210 0.92462 0.25119 1.00000
  Al7 Al 0.58790 0.58790 0.74881 1.00000
  Al8 Al 0.58790 0.07538 0.74881 1.00000
  Al9 Al 0.07538 0.58790 0.74881 1.00000
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