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Sn8Pt2Rh

Alexandria ALEX

Alex-ID: agm005995770 · Space group: P-1 (#2)

Basic Information

Formula
Sn8Pt2Rh
Alex-ID
agm005995770
Elements
3
Sites
11
Space group
P-1 (#2)
Crystal system
triclinic
Volume
302.57
ų
Cell a
5.2649
Å
Cell b
8.8767
Å
Cell c
7.9217
Å
α angle
125.05
°
β angle
86.61
°
γ angle
92.04
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sn8Pt2Rh
Sn
8.00 · 72.7%
Pt
2.00 · 18.2%
Rh
1.00 · 9.1%

Energy & Stability

Energy above hull
0.1831
eV/atom
Formation energy
-0.1870
eV/atom
Corrected total energy
-53.6074
eV
Raw total energy
-53.6074
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.3562
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C8_545_spg12

Decomposition

Sn4Pt Sn4PtRh

Computed at

2023-09-29 23:46:58

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: agm005995770).

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 agm005995770
data_agm005995770
_cell_length_a     5.26492
_cell_length_b     8.87675
_cell_length_c     7.92172
_cell_angle_alpha  125.04638
_cell_angle_beta   86.61347
_cell_angle_gamma  92.04151
_cell_volume       302.56781
_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 0.24923 0.59003 0.17372 1.00000
  Sn2 Sn 0.75078 0.40997 0.82626 1.00000
  Sn3 Sn 0.70118 0.88161 0.18048 1.00000
  Sn4 Sn 0.27468 0.16102 0.32697 1.00000
  Sn5 Sn 0.29334 0.70734 0.83010 1.00000
  Sn6 Sn 0.29880 0.11839 0.81951 1.00000
  Sn7 Sn 0.72532 0.83899 0.67302 1.00000
  Sn8 Sn 0.70665 0.29266 0.16988 1.00000
  Pt1 Pt 0.24680 0.36521 0.73182 1.00000
  Pt2 Pt 0.75321 0.63479 0.26815 1.00000
  Rh1 Rh 0.00001 0.00000 0.99999 1.00000
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