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Sn(PtRh4)2

Alexandria ALEX

Alex-ID: agm005966428 · Space group: C2/m (#12)

Basic Information

Formula
Sn(PtRh4)2
Alex-ID
agm005966428
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
164.12
ų
Cell a
3.9178
Å
Cell b
6.1738
Å
Cell c
7.2999
Å
α angle
104.65
°
β angle
105.57
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sn(PtRh4)2
Sn
1.00 · 9.1%
Pt
2.00 · 18.2%
Rh
8.00 · 72.7%

Energy & Stability

Energy above hull
0.0377
eV/atom
Formation energy
-0.0926
eV/atom
Corrected total energy
-76.0085
eV
Raw total energy
-76.0085
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0062
eV
DOS at Fermi level
16.1767
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C8_278_spg12

Decomposition

SnPt2Rh Rh

Computed at

2023-09-29 19:21:20

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: agm005966428).

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 agm005966428
data_agm005966428
_cell_length_a     3.91784
_cell_length_b     6.17380
_cell_length_c     7.29987
_cell_angle_alpha  104.65209
_cell_angle_beta   105.56608
_cell_angle_gamma  90.00000
_cell_volume       164.12414
_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 0.00000 0.00000 1.00000
  Pt1 Pt 0.22516 0.63843 0.45031 1.00000
  Pt2 Pt 0.77484 0.36157 0.54969 1.00000
  Rh1 Rh 0.59080 0.45671 0.18160 1.00000
  Rh2 Rh 0.31710 0.08783 0.63420 1.00000
  Rh3 Rh 0.13811 0.18480 0.27623 1.00000
  Rh4 Rh 0.04491 0.72119 0.08982 1.00000
  Rh5 Rh 0.86189 0.81520 0.72377 1.00000
  Rh6 Rh 0.68290 0.91217 0.36579 1.00000
  Rh7 Rh 0.40920 0.54329 0.81840 1.00000
  Rh8 Rh 0.95509 0.27881 0.91018 1.00000
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