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PrGaSi2Ni5

Alexandria ALEX

Alex-ID: agm005169738 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
PrGaSi2Ni5
Alex-ID
agm005169738
Elements
4
Sites
9
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
143.71
ų
Cell a
3.8029
Å
Cell b
3.8029
Å
Cell c
9.9367
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PrGaSi2Ni5
Pr
1.00 · 11.1%
Ga
1.00 · 11.1%
Si
2.00 · 22.2%
Ni
5.00 · 55.6%

Energy & Stability

Energy above hull
0.3155
eV/atom
Formation energy
-0.2916
eV/atom
Corrected total energy
-50.2032
eV
Raw total energy
-50.2032
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0390
eV
DOS at Fermi level
5.7216
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D5_209_spg123

Decomposition

Pr2Ga5Ni3 PrGa2Ni3 PrSi3Ni5 PrGa4Ni9

Computed at

2023-01-19 13:52:43.239684

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: agm005169738).

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 agm005169738
data_agm005169738
_cell_length_a     3.80291
_cell_length_b     3.80291
_cell_length_c     9.93670
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       143.70566
_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 0.00000 0.00000 0.50000 1.00000
  Ga1 Ga 0.00000 0.00000 0.00000 1.00000
  Si1 Si 0.50000 0.50000 0.27699 1.00000
  Si2 Si 0.50000 0.50000 0.72301 1.00000
  Ni1 Ni 0.00000 0.50000 0.15208 1.00000
  Ni2 Ni 0.50000 0.00000 0.15208 1.00000
  Ni3 Ni 0.00000 0.50000 0.84792 1.00000
  Ni4 Ni 0.50000 0.00000 0.84792 1.00000
  Ni5 Ni 0.50000 0.50000 0.50000 1.00000
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