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Pr2AlCu9

Alexandria ALEX

Alex-ID: agm003538352 · Space group: R-3m (#166)

Basic Information

Formula
Pr2AlCu9
Alex-ID
agm003538352
Elements
3
Sites
12
Space group
R-3m (#166)
Crystal system
trigonal
Volume
191.75
ų
Cell a
5.1045
Å
Cell b
5.1045
Å
Cell c
8.9940
Å
α angle
73.51
°
β angle
73.51
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr2AlCu9
Pr
2.00 · 16.7%
Al
1.00 · 8.3%
Cu
9.00 · 75.0%

Energy & Stability

Energy above hull
0.1978
eV/atom
Formation energy
0.0262
eV/atom
Corrected total energy
-50.4389
eV
Raw total energy
-50.4389
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.3131
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C9_0_spg166

Decomposition

PrCu5 PrAlCu4

Computed at

2022-03-18 18:51:30.307698

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: agm003538352).

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 agm003538352
data_agm003538352
_cell_length_a     5.10452
_cell_length_b     5.10452
_cell_length_c     8.99402
_cell_angle_alpha  73.51449
_cell_angle_beta   73.51449
_cell_angle_gamma  60.00000
_cell_volume       191.74730
_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
  Pr1 Pr 0.86560 0.86560 0.40321 1.00000
  Pr2 Pr 0.13440 0.13440 0.59679 1.00000
  Al1 Al 0.00000 0.00000 0.00000 1.00000
  Cu1 Cu 0.66695 0.66695 0.99914 1.00000
  Cu2 Cu 0.33305 0.33305 0.00086 1.00000
  Cu3 Cu 0.50000 0.50000 0.50000 1.00000
  Cu4 Cu 0.42109 0.42109 0.23578 1.00000
  Cu5 Cu 0.92203 0.42109 0.23578 1.00000
  Cu6 Cu 0.42109 0.92203 0.23578 1.00000
  Cu7 Cu 0.57891 0.57891 0.76422 1.00000
  Cu8 Cu 0.57891 0.07797 0.76422 1.00000
  Cu9 Cu 0.07797 0.57891 0.76422 1.00000
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