Navigation

HEAS Data Platform · Materials Science Database

Pr2SnIr2Rh5

Alexandria ALEX

Alex-ID: agm005137477 · Space group: P4/mbm (#127)

Basic Information

Formula
Pr2SnIr2Rh5
Alex-ID
agm005137477
Elements
4
Sites
20
Space group
P4/mbm (#127)
Crystal system
tetragonal
Volume
373.16
ų
Cell a
4.0221
Å
Cell b
9.6321
Å
Cell c
9.6321
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr2SnIr2Rh5
Pr
4.00 · 20.0%
Sn
2.00 · 10.0%
Ir
4.00 · 20.0%
Rh
10.00 · 50.0%

Energy & Stability

Energy above hull
0.1618
eV/atom
Formation energy
-0.3500
eV/atom
Corrected total energy
-143.1003
eV
Raw total energy
-143.1003
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
25.5546
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB2C2D5_50_spg127

Decomposition

Pr3Ir7Rh2 SnRh2 PrRh3 Pr6Sn7Rh16

Computed at

2022-07-15 03:08:50.079603

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: agm005137477).

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 agm005137477
data_agm005137477
_cell_length_a     4.02212
_cell_length_b     9.63205
_cell_length_c     9.63205
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       373.15807
_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 0.66924 0.16924 1.00000
  Pr2 Pr 0.00000 0.33076 0.83076 1.00000
  Pr3 Pr 0.00000 0.16924 0.33076 1.00000
  Pr4 Pr 0.00000 0.83076 0.66924 1.00000
  Sn1 Sn 0.00000 0.00000 0.00000 1.00000
  Sn2 Sn 0.00000 0.50000 0.50000 1.00000
  Ir1 Ir 0.00000 0.12870 0.62870 1.00000
  Ir2 Ir 0.00000 0.87130 0.37130 1.00000
  Ir3 Ir 0.00000 0.62870 0.87130 1.00000
  Ir4 Ir 0.00000 0.37130 0.12870 1.00000
  Rh1 Rh 0.50000 0.20416 0.06643 1.00000
  Rh2 Rh 0.50000 0.79584 0.93357 1.00000
  Rh3 Rh 0.50000 0.06643 0.79584 1.00000
  Rh4 Rh 0.50000 0.70416 0.43357 1.00000
  Rh5 Rh 0.50000 0.93357 0.20416 1.00000
  Rh6 Rh 0.50000 0.29584 0.56643 1.00000
  Rh7 Rh 0.50000 0.56643 0.70416 1.00000
  Rh8 Rh 0.50000 0.43357 0.29584 1.00000
  Rh9 Rh 0.50000 0.50000 0.00000 1.00000
  Rh10 Rh 0.50000 0.00000 0.50000 1.00000
Get direct link