Navigation

HEAS Data Platform · Materials Science Database

PrGa4Ni

Alexandria ALEX

Alex-ID: agm003746969 · Space group: I4_1/amd (#141)

Basic Information

Formula
PrGa4Ni
Alex-ID
agm003746969
Elements
3
Sites
12
Space group
I4_1/amd (#141)
Crystal system
tetragonal
Volume
255.59
ų
Cell a
5.0100
Å
Cell b
5.0100
Å
Cell c
10.7814
Å
α angle
103.44
°
β angle
103.44
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PrGa4Ni
Pr
2.00 · 16.7%
Ga
8.00 · 66.7%
Ni
2.00 · 16.7%

Energy & Stability

Energy above hull
0.3864
eV/atom
Formation energy
-0.1603
eV/atom
Corrected total energy
-47.2936
eV
Raw total energy
-47.2936
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.8032
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

ABC4_753_spg141

Decomposition

PrGa4Ni

Computed at

2022-04-21 23:19:38.457163

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: agm003746969).

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 agm003746969
data_agm003746969
_cell_length_a     5.01002
_cell_length_b     5.01002
_cell_length_c     10.78138
_cell_angle_alpha  103.43523
_cell_angle_beta   103.43523
_cell_angle_gamma  90.00000
_cell_volume       255.58941
_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 0.00000 1.00000
  Pr2 Pr 0.75000 0.25000 0.50000 1.00000
  Ga1 Ga 0.59641 0.34241 0.19282 1.00000
  Ga2 Ga 0.60042 0.84641 0.69282 1.00000
  Ga3 Ga 0.09241 0.84641 0.69282 1.00000
  Ga4 Ga 0.59641 0.85042 0.19282 1.00000
  Ga5 Ga 0.15359 0.39958 0.30718 1.00000
  Ga6 Ga 0.65759 0.40359 0.80718 1.00000
  Ga7 Ga 0.14958 0.40359 0.80718 1.00000
  Ga8 Ga 0.15359 0.90759 0.30718 1.00000
  Ni1 Ni 0.50000 0.50000 0.00000 1.00000
  Ni2 Ni 0.25000 0.75000 0.50000 1.00000
Get direct link