Navigation

HEAS Data Platform · Materials Science Database

Pr2Fe2SnRh5

Alexandria ALEX

Alex-ID: agm005137652 · Space group: P4/mbm (#127)

Alexandria Database API

Basic Information

Formula
Pr2Fe2SnRh5
Alex-ID
agm005137652
Elements
4
Sites
20
Space group
P4/mbm (#127)
Crystal system
tetragonal
Volume
359.28
ų
Cell a
3.7912
Å
Cell b
9.7348
Å
Cell c
9.7348
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr2Fe2SnRh5
Pr
4.00 · 20.0%
Fe
4.00 · 20.0%
Sn
2.00 · 10.0%
Rh
10.00 · 50.0%

Energy & Stability

Energy above hull
0.1248
eV/atom
Formation energy
-0.3745
eV/atom
Corrected total energy
-141.9961
eV
Raw total energy
-141.9961
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
17.5550
Total magnetisation
15.1713
μB

Additional Information

Prototype ID

AB2C2D5_48_spg127

Decomposition

Fe3Rh Pr6Sn7Rh16 PrRh2 Fe

Computed at

2022-07-14 19:39:59.934418

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: agm005137652).

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 agm005137652
data_agm005137652
_cell_length_a     3.79120
_cell_length_b     9.73478
_cell_length_c     9.73478
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       359.27624
_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 0.68006 0.18006 1.00000
  Pr2 Pr 0.00000 0.31994 0.81994 1.00000
  Pr3 Pr 0.00000 0.18006 0.31994 1.00000
  Pr4 Pr 0.00000 0.81994 0.68006 1.00000
  Fe1 Fe 0.00000 0.11734 0.61734 1.00000
  Fe2 Fe 0.00000 0.88266 0.38266 1.00000
  Fe3 Fe 0.00000 0.61734 0.88266 1.00000
  Fe4 Fe 0.00000 0.38266 0.11734 1.00000
  Sn1 Sn 0.00000 0.00000 0.00000 1.00000
  Sn2 Sn 0.00000 0.50000 0.50000 1.00000
  Rh1 Rh 0.50000 0.21417 0.06484 1.00000
  Rh2 Rh 0.50000 0.78583 0.93516 1.00000
  Rh3 Rh 0.50000 0.06484 0.78583 1.00000
  Rh4 Rh 0.50000 0.71417 0.43516 1.00000
  Rh5 Rh 0.50000 0.93516 0.21417 1.00000
  Rh6 Rh 0.50000 0.28583 0.56484 1.00000
  Rh7 Rh 0.50000 0.56484 0.71417 1.00000
  Rh8 Rh 0.50000 0.43516 0.28583 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