Navigation

HEAS Data Platform · Materials Science Database

Sn3(RhAu)2

Alexandria ALEX

Alex-ID: agm009573232 · Space group: I2_13 (#199)

Basic Information

Formula
Sn3(RhAu)2
Alex-ID
agm009573232
Elements
3
Sites
14
Space group
I2_13 (#199)
Crystal system
cubic
Volume
273.19
ų
Cell a
7.0799
Å
Cell b
7.0799
Å
Cell c
7.0799
Å
α angle
109.47
°
β angle
109.47
°
γ angle
109.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sn3(RhAu)2
Sn
6.00 · 42.9%
Rh
4.00 · 28.6%
Au
4.00 · 28.6%

Energy & Stability

Energy above hull
0.1120
eV/atom
Formation energy
-0.2183
eV/atom
Corrected total energy
-69.5891
eV
Raw total energy
-69.5891
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.4316
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C3_719_spg24

Decomposition

Sn2RhAu SnRh Au

Computed at

2024-03-31 20:33:23

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: agm009573232).

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 agm009573232
data_agm009573232
_cell_length_a     7.07993
_cell_length_b     7.07993
_cell_length_c     7.07993
_cell_angle_alpha  109.47122
_cell_angle_beta   109.47122
_cell_angle_gamma  109.47122
_cell_volume       273.19067
_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 0.32824 0.25000 0.57824 1.00000
  Sn2 Sn 0.17176 0.75000 0.92176 1.00000
  Sn3 Sn 0.92176 0.17176 0.75000 1.00000
  Sn4 Sn 0.57824 0.32824 0.25000 1.00000
  Sn5 Sn 0.75000 0.92176 0.17176 1.00000
  Sn6 Sn 0.25000 0.57824 0.32824 1.00000
  Rh1 Rh 0.50000 0.00000 0.38380 1.00000
  Rh2 Rh 0.38380 0.50000 0.00000 1.00000
  Rh3 Rh 0.11620 0.11620 0.11620 1.00000
  Rh4 Rh 0.00000 0.38380 0.50000 1.00000
  Au1 Au 0.79904 0.50000 0.00000 1.00000
  Au2 Au 0.50000 0.00000 0.79904 1.00000
  Au3 Au 0.70096 0.70096 0.70096 1.00000
  Au4 Au 0.00000 0.79904 0.50000 1.00000
Get direct link