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PrSn4Rh

Alexandria ALEX

Alex-ID: agm003756563 · Space group: P-1 (#2)

Basic Information

Formula
PrSn4Rh
Alex-ID
agm003756563
Elements
3
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
305.02
ų
Cell a
6.5217
Å
Cell b
7.5936
Å
Cell c
8.4368
Å
α angle
112.44
°
β angle
127.74
°
γ angle
78.66
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PrSn4Rh
Pr
2.00 · 16.7%
Sn
8.00 · 66.7%
Rh
2.00 · 16.7%

Energy & Stability

Energy above hull
0.1918
eV/atom
Formation energy
-0.3806
eV/atom
Corrected total energy
-60.8603
eV
Raw total energy
-60.8603
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0193
eV
DOS at Fermi level
5.8539
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_1381_spg2

Decomposition

Pr3Sn13Rh4 Pr2Sn5 Sn

Computed at

2022-04-18 22:56:29.868477

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: agm003756563).

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 agm003756563
data_agm003756563
_cell_length_a     6.52166
_cell_length_b     7.59358
_cell_length_c     8.43683
_cell_angle_alpha  112.43525
_cell_angle_beta   127.73736
_cell_angle_gamma  78.66077
_cell_volume       305.01905
_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 0.97633 0.73776 0.96387 1.00000
  Pr2 Pr 0.02367 0.26224 0.03613 1.00000
  Sn1 Sn 0.46454 0.08451 0.83049 1.00000
  Sn2 Sn 0.51958 0.47216 0.17078 1.00000
  Sn3 Sn 0.53546 0.91549 0.16951 1.00000
  Sn4 Sn 0.48042 0.52784 0.82922 1.00000
  Sn5 Sn 0.97590 0.87467 0.64573 1.00000
  Sn6 Sn 0.28752 0.67201 0.44387 1.00000
  Sn7 Sn 0.02410 0.12533 0.35427 1.00000
  Sn8 Sn 0.71248 0.32799 0.55613 1.00000
  Rh1 Rh 0.50000 0.00000 0.50000 1.00000
  Rh2 Rh 0.00000 0.50000 0.50000 1.00000
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