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Sn2PdRh3

Alexandria ALEX

Alex-ID: agm005609546 · Space group: Pmc2_1 (#26)

Basic Information

Formula
Sn2PdRh3
Alex-ID
agm005609546
Elements
3
Sites
12
Space group
Pmc2_1 (#26)
Crystal system
orthorhombic
Volume
196.95
ų
Cell a
4.3467
Å
Cell b
5.6146
Å
Cell c
8.0700
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sn2PdRh3
Sn
4.00 · 33.3%
Pd
2.00 · 16.7%
Rh
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.4222
eV/atom
Corrected total energy
-75.5726
eV
Raw total energy
-75.5726
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0045
eV
DOS at Fermi level
8.0605
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_208_spg26

Decomposition

Sn2PdRh3

Computed at

2023-08-24 13:53:02.564157

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: agm005609546).

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 agm005609546
data_agm005609546
_cell_length_a     4.34669
_cell_length_b     5.61456
_cell_length_c     8.06997
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       196.94548
_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
  Sn1 Sn 0.50000 0.70142 0.85334 1.00000
  Sn2 Sn 0.50000 0.20142 0.14666 1.00000
  Sn3 Sn 0.00000 0.29998 0.65427 1.00000
  Sn4 Sn 0.00000 0.79998 0.34573 1.00000
  Pd1 Pd 0.50000 0.53493 0.52584 1.00000
  Pd2 Pd 0.50000 0.03493 0.47416 1.00000
  Rh1 Rh 0.00000 0.46615 0.97318 1.00000
  Rh2 Rh 0.00000 0.96615 0.02682 1.00000
  Rh3 Rh 0.50000 0.67664 0.18028 1.00000
  Rh4 Rh 0.50000 0.17664 0.81972 1.00000
  Rh5 Rh 0.00000 0.32087 0.32023 1.00000
  Rh6 Rh 0.00000 0.82087 0.67977 1.00000
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