Navigation

HEAS Data Platform · Materials Science Database

Pr3NiSn3Rh2

Alexandria ALEX

Alex-ID: agm033777469 · Space group: P-62m (#189)

Alexandria Database API

Basic Information

Formula
Pr3NiSn3Rh2
Alex-ID
agm033777469
Elements
4
Sites
9
Space group
P-62m (#189)
Crystal system
hexagonal
Volume
202.71
ų
Cell a
7.5306
Å
Cell b
7.5306
Å
Cell c
4.1274
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr3NiSn3Rh2
Pr
3.00 · 33.3%
Ni
1.00 · 11.1%
Sn
3.00 · 33.3%
Rh
2.00 · 22.2%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.7655
eV/atom
Corrected total energy
-53.7368
eV
Raw total energy
-53.7368
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.0016
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D3_0_spg189

Decomposition

Pr3NiSn3Rh2

Computed at

2025-02-27 12:35:53

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: agm033777469).

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 agm033777469
data_agm033777469
_cell_length_a     7.53058
_cell_length_b     7.53058
_cell_length_c     4.12743
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       202.70668
_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 0.41197 0.00000 1.00000
  Pr2 Pr 0.58803 0.58803 0.00000 1.00000
  Pr3 Pr 0.41197 0.00000 0.00000 1.00000
  Ni1 Ni 0.00000 0.00000 0.00000 1.00000
  Sn1 Sn 0.75497 0.00000 0.50000 1.00000
  Sn2 Sn 0.24503 0.24503 0.50000 1.00000
  Sn3 Sn 0.00000 0.75497 0.50000 1.00000
  Rh1 Rh 0.33333 0.66667 0.50000 1.00000
  Rh2 Rh 0.66667 0.33333 0.50000 1.00000
Get direct link