Navigation

HEAS Data Platform · Materials Science Database

PrNi4Sn

Alexandria ALEX

Alex-ID: agm003748314 · Space group: Cmcm (#63)

Basic Information

Formula
PrNi4Sn
Alex-ID
agm003748314
Elements
3
Sites
12
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
195.51
ų
Cell a
4.0084
Å
Cell b
5.9494
Å
Cell c
8.4396
Å
α angle
90.00
°
β angle
103.74
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PrNi4Sn
Pr
2.00 · 16.7%
Ni
8.00 · 66.7%
Sn
2.00 · 16.7%

Energy & Stability

Energy above hull
0.1702
eV/atom
Formation energy
-0.1883
eV/atom
Corrected total energy
-66.1044
eV
Raw total energy
-66.1044
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.9067
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_635_spg63

Decomposition

Pr(Ni2Sn)2 PrNi5 Pr(NiSn)2

Computed at

2022-04-18 18:08:51.578471

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: agm003748314).

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 agm003748314
data_agm003748314
_cell_length_a     4.00837
_cell_length_b     5.94942
_cell_length_c     8.43961
_cell_angle_alpha  90.00000
_cell_angle_beta   103.73748
_cell_angle_gamma  90.00000
_cell_volume       195.50581
_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 0.09522 0.25000 0.19043 1.00000
  Pr2 Pr 0.90478 0.75000 0.80957 1.00000
  Ni1 Ni 0.50000 0.50000 0.00000 1.00000
  Ni2 Ni 0.50000 0.00000 0.00000 1.00000
  Ni3 Ni 0.65131 0.94299 0.30261 1.00000
  Ni4 Ni 0.34869 0.05701 0.69739 1.00000
  Ni5 Ni 0.34869 0.44299 0.69739 1.00000
  Ni6 Ni 0.65131 0.55701 0.30261 1.00000
  Ni7 Ni 0.07666 0.75000 0.15333 1.00000
  Ni8 Ni 0.92334 0.25000 0.84667 1.00000
  Sn1 Sn 0.23506 0.75000 0.47013 1.00000
  Sn2 Sn 0.76494 0.25000 0.52987 1.00000
Get direct link