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Pr5Al11Ni6

Alexandria ALEX

Alex-ID: agm008606419 · Space group: Cmmm (#65)

Alexandria Database API

Basic Information

Formula
Pr5Al11Ni6
Alex-ID
agm008606419
Elements
3
Sites
22
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
407.00
ų
Cell a
9.8526
Å
Cell b
9.8526
Å
Cell c
4.1937
Å
α angle
90.00
°
β angle
90.00
°
γ angle
91.26
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr5Al11Ni6
Pr
5.00 · 22.7%
Al
11.00 · 50.0%
Ni
6.00 · 27.3%

Energy & Stability

Energy above hull
0.0434
eV/atom
Formation energy
-0.5440
eV/atom
Corrected total energy
-111.7911
eV
Raw total energy
-111.7911
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0346
eV
DOS at Fermi level
8.9023
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A5B6C11_2_spg65

Decomposition

PrAl2Ni PrAl3Ni2

Computed at

2024-04-21 06:08:00.218419

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: agm008606419).

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 agm008606419
data_agm008606419
_cell_length_a     9.85261
_cell_length_b     9.85261
_cell_length_c     4.19367
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  91.25980
_cell_volume       406.99807
_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 0.52980 0.18481 0.50000 1.00000
  Pr2 Pr 0.81519 0.47020 0.50000 1.00000
  Pr3 Pr 0.18481 0.52980 0.50000 1.00000
  Pr4 Pr 0.47020 0.81519 0.50000 1.00000
  Pr5 Pr 0.00000 0.00000 0.00000 1.00000
  Al1 Al 0.80035 0.80035 0.50000 1.00000
  Al2 Al 0.19965 0.19965 0.50000 1.00000
  Al3 Al 0.22134 0.77866 0.00000 1.00000
  Al4 Al 0.33187 0.04277 0.00000 1.00000
  Al5 Al 0.66122 0.66122 0.00000 1.00000
  Al6 Al 0.33878 0.33878 0.00000 1.00000
  Al7 Al 0.66813 0.95723 0.00000 1.00000
  Al8 Al 0.77866 0.22134 0.00000 1.00000
  Al9 Al 0.04277 0.33187 0.00000 1.00000
  Al10 Al 0.50000 0.50000 0.50000 1.00000
  Al11 Al 0.95723 0.66813 0.00000 1.00000
  Ni1 Ni 0.40888 0.59112 0.00000 1.00000
  Ni2 Ni 0.04570 0.77571 0.50000 1.00000
  Ni3 Ni 0.95430 0.22429 0.50000 1.00000
  Ni4 Ni 0.59112 0.40888 0.00000 1.00000
  Ni5 Ni 0.22429 0.95430 0.50000 1.00000
  Ni6 Ni 0.77571 0.04570 0.50000 1.00000
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