Navigation

HEAS Data Platform · Materials Science Database

Pr3Si2Ni7

Alexandria ALEX

Alex-ID: agm003352003 · Space group: R-3m (#166)

Basic Information

Formula
Pr3Si2Ni7
Alex-ID
agm003352003
Elements
3
Sites
12
Space group
R-3m (#166)
Crystal system
trigonal
Volume
189.10
ų
Cell a
5.2792
Å
Cell b
5.2792
Å
Cell c
8.4068
Å
α angle
71.70
°
β angle
71.70
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr3Si2Ni7
Pr
3.00 · 25.0%
Si
2.00 · 16.7%
Ni
7.00 · 58.3%

Energy & Stability

Energy above hull
0.0603
eV/atom
Formation energy
-0.4653
eV/atom
Corrected total energy
-71.2686
eV
Raw total energy
-71.2686
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.8852
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C7_3_spg166

Decomposition

PrSiNi4 PrSiNi2 Pr3Ni4

Computed at

2022-02-03 03:04:33.175235

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: agm003352003).

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 agm003352003
data_agm003352003
_cell_length_a     5.27920
_cell_length_b     5.27920
_cell_length_c     8.40675
_cell_angle_alpha  71.70039
_cell_angle_beta   71.70039
_cell_angle_gamma  60.00000
_cell_volume       189.10082
_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 0.85713 0.85713 0.42862 1.00000
  Pr3 Pr 0.14287 0.14287 0.57138 1.00000
  Si1 Si 0.66944 0.66944 0.99168 1.00000
  Si2 Si 0.33056 0.33056 0.00832 1.00000
  Ni1 Ni 0.50000 0.50000 0.50000 1.00000
  Ni2 Ni 0.91574 0.42812 0.22802 1.00000
  Ni3 Ni 0.42812 0.91574 0.22802 1.00000
  Ni4 Ni 0.42812 0.42812 0.22802 1.00000
  Ni5 Ni 0.08426 0.57188 0.77198 1.00000
  Ni6 Ni 0.57188 0.57188 0.77198 1.00000
  Ni7 Ni 0.57188 0.08426 0.77198 1.00000
Get direct link