Pr2(Al3Os)3

Alexandria ALEX

Alex-ID: agm024363256 · Space group: C2/c (#15)

Alexandria Database API

Basic Information

Formula

Pr2(Al3Os)3

Alex-ID

agm024363256

Elements

Sites

Space group

C2/c (#15)

Crystal system

monoclinic

Volume

495.31

Å³

Cell a

7.6306

Cell b

7.6306

Cell c

10.8083

α angle

69.12

β angle

69.12

γ angle

59.69

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Pr2(Al3Os)3

4.00 · 14.3%

18.00 · 64.3%

6.00 · 21.4%

Energy & Stability

Energy above hull

0.0081

eV/atom

Formation energy

-0.5446

eV/atom

Corrected total energy

-169.1832

Raw total energy

-169.1832

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0000

DOS at Fermi level

13.0391

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

A2B3C9_146_spg15

Decomposition

Pr3(Al3Os)4 Pr2(Al5Os)3 Al2Os

Computed at

2024-08-25 03:56:44.316756

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: agm024363256).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm024363256
data_agm024363256
_cell_length_a     7.63064
_cell_length_b     7.63064
_cell_length_c     10.80833
_cell_angle_alpha  69.11839
_cell_angle_beta   69.11839
_cell_angle_gamma  59.68957
_cell_volume       495.31173
_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 0.75117 0.58543 0.25125 1.00000
  Pr2 Pr 0.24883 0.41457 0.74875 1.00000
  Pr3 Pr 0.41457 0.24883 0.24875 1.00000
  Pr4 Pr 0.58543 0.75117 0.75125 1.00000
  Al1 Al 0.08165 0.71218 0.24827 1.00000
  Al2 Al 0.91835 0.28782 0.75173 1.00000
  Al3 Al 0.28782 0.91835 0.25173 1.00000
  Al4 Al 0.71218 0.08165 0.74827 1.00000
  Al5 Al 0.35082 0.52729 0.43156 1.00000
  Al6 Al 0.64918 0.47271 0.56844 1.00000
  Al7 Al 0.47271 0.64918 0.06844 1.00000
  Al8 Al 0.52729 0.35082 0.93156 1.00000
  Al9 Al 0.87208 0.12792 0.25000 1.00000
  Al10 Al 0.12792 0.87208 0.75000 1.00000
  Al11 Al 0.01444 0.17962 0.45331 1.00000
  Al12 Al 0.98556 0.82038 0.54669 1.00000
  Al13 Al 0.82038 0.98556 0.04669 1.00000
  Al14 Al 0.17962 0.01444 0.95331 1.00000
  Al15 Al 0.14358 0.30645 0.06449 1.00000
  Al16 Al 0.85642 0.69355 0.93551 1.00000
  Al17 Al 0.69355 0.85642 0.43551 1.00000
  Al18 Al 0.30645 0.14358 0.56449 1.00000
  Os1 Os 0.00000 0.50000 0.50000 1.00000
  Os2 Os 0.50000 0.00000 0.00000 1.00000
  Os3 Os 0.82841 0.34287 0.99912 1.00000
  Os4 Os 0.17159 0.65713 0.00088 1.00000
  Os5 Os 0.65713 0.17159 0.50088 1.00000
  Os6 Os 0.34287 0.82841 0.49912 1.00000

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