Pr3(AlNi3)2

Alexandria ALEX

Alex-ID: agm005623902 · Space group: Im-3m (#229)

Alexandria Database API

Basic Information

Formula

Pr3(AlNi3)2

Alex-ID

agm005623902

Elements

Sites

Space group

Im-3m (#229)

Crystal system

cubic

Volume

381.24

Å³

Cell a

7.9118

Cell b

7.9118

Cell c

7.9118

α angle

109.47

β angle

109.47

γ angle

109.47

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Pr3(AlNi3)2

6.00 · 27.3%

4.00 · 18.2%

12.00 · 54.5%

Energy & Stability

Energy above hull

0.0313

eV/atom

Formation energy

-0.4215

eV/atom

Corrected total energy

-122.3649

Raw total energy

-122.3649

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0000

DOS at Fermi level

14.7249

Total magnetisation

0.0006

μB

Additional Information

Prototype ID

A2B3C6_109_spg229

Decomposition

PrAlNi2 Pr3Ni4 PrAlNi4

Computed at

2023-06-12 07:39:05.716090

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: agm005623902).

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 agm005623902
data_agm005623902
_cell_length_a     7.91179
_cell_length_b     7.91179
_cell_length_c     7.91179
_cell_angle_alpha  109.47122
_cell_angle_beta   109.47122
_cell_angle_gamma  109.47122
_cell_volume       381.24314
_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 0.70819 0.00000 0.70819 1.00000
  Pr2 Pr 0.29181 1.00000 0.29181 1.00000
  Pr3 Pr 1.00000 0.29181 0.29181 1.00000
  Pr4 Pr 0.00000 0.70819 0.70819 1.00000
  Pr5 Pr 0.29181 0.29181 1.00000 1.00000
  Pr6 Pr 0.70819 0.70819 0.00000 1.00000
  Al1 Al 0.00000 0.50000 0.00000 1.00000
  Al2 Al 0.50000 0.00000 0.00000 1.00000
  Al3 Al 0.00000 0.00000 0.50000 1.00000
  Al4 Al 0.50000 0.50000 0.50000 1.00000
  Ni1 Ni 0.66720 0.33440 0.66720 1.00000
  Ni2 Ni 0.66720 1.00000 0.33280 1.00000
  Ni3 Ni 0.33280 0.00000 0.66720 1.00000
  Ni4 Ni 0.33280 0.66560 0.33280 1.00000
  Ni5 Ni 0.00000 0.66720 0.33280 1.00000
  Ni6 Ni 0.66560 0.33280 0.33280 1.00000
  Ni7 Ni 0.33440 0.66720 0.66720 1.00000
  Ni8 Ni 1.00000 0.33280 0.66720 1.00000
  Ni9 Ni 0.33280 0.66720 0.00000 1.00000
  Ni10 Ni 0.66720 0.66720 0.33440 1.00000
  Ni11 Ni 0.33280 0.33280 0.66560 1.00000
  Ni12 Ni 0.66720 0.33280 1.00000 1.00000

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