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Pr2AlGaNi6

Alexandria ALEX

Alex-ID: agm004931335 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula
Pr2AlGaNi6
Alex-ID
agm004931335
Elements
4
Sites
10
Space group
P-1 (#2)
Crystal system
triclinic
Volume
168.51
ų
Cell a
6.1574
Å
Cell b
6.2522
Å
Cell c
6.1612
Å
α angle
59.49
°
β angle
61.38
°
γ angle
90.92
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr2AlGaNi6
Pr
2.00 · 20.0%
Al
1.00 · 10.0%
Ga
1.00 · 10.0%
Ni
6.00 · 60.0%

Energy & Stability

Energy above hull
0.1511
eV/atom
Formation energy
-0.3139
eV/atom
Corrected total energy
-54.1849
eV
Raw total energy
-54.1849
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0057
eV
DOS at Fermi level
8.1584
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_413_spg2

Decomposition

PrGaNi2 PrAlNi4

Computed at

2022-07-17 19:54:23.850563

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: agm004931335).

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 agm004931335
data_agm004931335
_cell_length_a     6.15744
_cell_length_b     6.25222
_cell_length_c     6.16121
_cell_angle_alpha  59.48699
_cell_angle_beta   61.38341
_cell_angle_gamma  90.92241
_cell_volume       168.51160
_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 0.70495 0.29403 0.59166 1.00000
  Pr2 Pr 0.29505 0.70597 0.40834 1.00000
  Al1 Al 1.00000 1.00000 0.00000 1.00000
  Ga1 Ga 0.50000 0.50000 0.00000 1.00000
  Ni1 Ni 0.17779 0.11958 0.49137 1.00000
  Ni2 Ni 0.88391 0.66673 0.94268 1.00000
  Ni3 Ni 0.33170 0.82626 0.79198 1.00000
  Ni4 Ni 0.66830 0.17374 0.20802 1.00000
  Ni5 Ni 0.11608 0.33326 0.05732 1.00000
  Ni6 Ni 0.82220 0.88042 0.50864 1.00000
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