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Sn2Sb2Rh3

Alexandria ALEX

Alex-ID: agm010079587 · Space group: C2/m (#12)

Basic Information

Formula
Sn2Sb2Rh3
Alex-ID
agm010079587
Elements
3
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
151.11
ų
Cell a
6.8284
Å
Cell b
6.8284
Å
Cell c
6.5033
Å
α angle
66.57
°
β angle
66.57
°
γ angle
33.21
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sn2Sb2Rh3
Sn
2.00 · 28.6%
Sb
2.00 · 28.6%
Rh
3.00 · 42.9%

Energy & Stability

Energy above hull
0.0587
eV/atom
Formation energy
-0.4350
eV/atom
Corrected total energy
-41.3501
eV
Raw total energy
-41.3501
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.4939
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C3_0_spg12

Decomposition

SnSbRh2 Sb2Rh Sn2Rh

Computed at

2024-03-18 02:23:13.878408

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: agm010079587).

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 agm010079587
data_agm010079587
_cell_length_a     6.82837
_cell_length_b     6.82837
_cell_length_c     6.50330
_cell_angle_alpha  66.57476
_cell_angle_beta   66.57476
_cell_angle_gamma  33.20874
_cell_volume       151.10959
_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 0.15650 0.15650 0.16537 1.00000
  Sn2 Sn 0.84350 0.84350 0.83463 1.00000
  Sb1 Sb 0.40179 0.40179 0.29088 1.00000
  Sb2 Sb 0.59821 0.59821 0.70912 1.00000
  Rh1 Rh 0.00000 0.00000 0.00000 1.00000
  Rh2 Rh 0.24673 0.24673 0.69237 1.00000
  Rh3 Rh 0.75327 0.75327 0.30763 1.00000
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