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Pr2Si3Ni2

Alexandria ALEX

Alex-ID: agm003309537 · Space group: C2/m (#12)

Basic Information

Formula
Pr2Si3Ni2
Alex-ID
agm003309537
Elements
3
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
125.19
ų
Cell a
3.8707
Å
Cell b
5.8644
Å
Cell c
6.9941
Å
α angle
121.26
°
β angle
90.00
°
γ angle
109.27
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr2Si3Ni2
Pr
2.00 · 28.6%
Si
3.00 · 42.9%
Ni
2.00 · 28.6%

Energy & Stability

Energy above hull
0.1831
eV/atom
Formation energy
-0.6012
eV/atom
Corrected total energy
-41.6134
eV
Raw total energy
-41.6134
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0173
eV
DOS at Fermi level
3.2624
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C3_252_spg12

Decomposition

Pr3(SiNi)4 Pr2Si3Ni Pr(SiNi)2

Computed at

2022-02-03 23:06:25.624949

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: agm003309537).

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 agm003309537
data_agm003309537
_cell_length_a     3.87071
_cell_length_b     5.86436
_cell_length_c     6.99407
_cell_angle_alpha  121.26095
_cell_angle_beta   90.00000
_cell_angle_gamma  109.26999
_cell_volume       125.18813
_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 0.86341 0.72683 0.23571 1.00000
  Pr2 Pr 0.13659 0.27317 0.76429 1.00000
  Si1 Si 0.50000 0.00000 0.00000 1.00000
  Si2 Si 0.65035 0.30070 0.43404 1.00000
  Si3 Si 0.34965 0.69930 0.56596 1.00000
  Ni1 Ni 0.87334 0.74668 0.78310 1.00000
  Ni2 Ni 0.12666 0.25332 0.21690 1.00000
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