Navigation

HEAS Data Platform · Materials Science Database

Pr6InGa3Ni5

Alexandria ALEX

Alex-ID: agm010635591 · Space group: P-6m2 (#187)

Basic Information

Formula
Pr6InGa3Ni5
Alex-ID
agm010635591
Elements
4
Sites
15
Space group
P-6m2 (#187)
Crystal system
hexagonal
Volume
330.74
ų
Cell a
9.5962
Å
Cell b
9.5962
Å
Cell c
4.1472
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr6InGa3Ni5
Pr
6.00 · 40.0%
In
1.00 · 6.7%
Ga
3.00 · 20.0%
Ni
5.00 · 33.3%

Energy & Stability

Energy above hull
0.0143
eV/atom
Formation energy
-0.4609
eV/atom
Corrected total energy
-76.3939
eV
Raw total energy
-76.3939
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
14.2067
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C5D6_5_spg187

Decomposition

Pr3GaNi3 Pr2InNi2 PrGaNi PrGa

Computed at

2024-03-07 07:44:45.477136

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: agm010635591).

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 agm010635591
data_agm010635591
_cell_length_a     9.59625
_cell_length_b     9.59625
_cell_length_c     4.14723
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       330.74344
_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 0.34333 0.17167 0.00000 1.00000
  Pr2 Pr 0.82833 0.17167 0.00000 1.00000
  Pr3 Pr 0.82833 0.65667 0.00000 1.00000
  Pr4 Pr 0.08194 0.54097 0.50000 1.00000
  Pr5 Pr 0.45903 0.54097 0.50000 1.00000
  Pr6 Pr 0.45903 0.91806 0.50000 1.00000
  In1 In 0.66667 0.33333 0.50000 1.00000
  Ga1 Ga 0.80411 0.90205 0.50000 1.00000
  Ga2 Ga 0.09795 0.90205 0.50000 1.00000
  Ga3 Ga 0.09795 0.19589 0.50000 1.00000
  Ni1 Ni 0.00000 0.00000 0.00000 1.00000
  Ni2 Ni 0.63283 0.81642 0.00000 1.00000
  Ni3 Ni 0.18358 0.81642 0.00000 1.00000
  Ni4 Ni 0.18358 0.36717 0.00000 1.00000
  Ni5 Ni 0.33333 0.66667 0.00000 1.00000
Get direct link