Navigation

HEAS Data Platform · Materials Science Database

Sn2Rh2Au

Alexandria ALEX

Alex-ID: agm002941663 · Space group: I4/mmm (#139)

Basic Information

Formula
Sn2Rh2Au
Alex-ID
agm002941663
Elements
3
Sites
5
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
100.59
ų
Cell a
4.1701
Å
Cell b
4.1701
Å
Cell c
6.4929
Å
α angle
71.27
°
β angle
71.27
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sn2Rh2Au
Rh
2.00 · 40.0%
Au
1.00 · 20.0%
Sn
2.00 · 40.0%

Energy & Stability

Energy above hull
0.3672
eV/atom
Formation energy
-0.0178
eV/atom
Corrected total energy
-26.0750
eV
Raw total energy
-26.0750
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.7129
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_5_spg139

Decomposition

SnRh Au

Computed at

2016-12-01 09:52:33

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: agm002941663).

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 agm002941663
data_agm002941663
_cell_length_a     4.17008
_cell_length_b     4.17008
_cell_length_c     6.49292
_cell_angle_alpha  71.26903
_cell_angle_beta   71.26903
_cell_angle_gamma  90.00000
_cell_volume       100.59391
_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
  Rh1 Rh 0.39020 0.39020 0.21960 1.00000
  Rh2 Rh 0.60980 0.60980 0.78040 1.00000
  Au1 Au 0.00000 0.00000 0.00000 1.00000
  Sn1 Sn 0.75000 0.25000 0.50000 1.00000
  Sn2 Sn 0.25000 0.75000 0.50000 1.00000
Get direct link