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SnTe5Rh3

Alexandria ALEX

Alex-ID: agm048730936 · Space group: P2/m (#10)

Basic Information

Formula
SnTe5Rh3
Alex-ID
agm048730936
Elements
3
Sites
18
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
431.92
ų
Cell a
6.4933
Å
Cell b
4.0850
Å
Cell c
16.2848
Å
α angle
90.00
°
β angle
89.25
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SnTe5Rh3
Sn
2.00 · 11.1%
Te
10.00 · 55.6%
Rh
6.00 · 33.3%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.4520
eV/atom
Corrected total energy
-91.6676
eV
Raw total energy
-91.6676
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0100
eV
DOS at Fermi level
6.7709
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C5_13_spg10

Decomposition

SnTe5Rh3

Computed at

2025-01-19 04:37:36

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: agm048730936).

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 agm048730936
data_agm048730936
_cell_length_a     6.49331
_cell_length_b     4.08498
_cell_length_c     16.28476
_cell_angle_alpha  90.00000
_cell_angle_beta   89.24948
_cell_angle_gamma  90.00000
_cell_volume       431.91708
_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 0.85495 0.00000 0.74255 1.00000
  Sn2 Sn 0.14505 0.00000 0.25745 1.00000
  Te1 Te 0.64204 0.50000 0.24278 1.00000
  Te2 Te 0.62949 0.50000 0.90382 1.00000
  Te3 Te 0.63272 0.50000 0.57415 1.00000
  Te4 Te 0.86699 0.00000 0.07191 1.00000
  Te5 Te 0.87967 0.00000 0.40476 1.00000
  Te6 Te 0.12033 0.00000 0.59524 1.00000
  Te7 Te 0.13301 0.00000 0.92809 1.00000
  Te8 Te 0.37051 0.50000 0.09618 1.00000
  Te9 Te 0.36728 0.50000 0.42585 1.00000
  Te10 Te 0.35796 0.50000 0.75722 1.00000
  Rh1 Rh 0.50000 0.00000 0.00000 1.00000
  Rh2 Rh 0.50791 0.00000 0.33678 1.00000
  Rh3 Rh 0.49209 0.00000 0.66322 1.00000
  Rh4 Rh 0.00159 0.50000 0.16422 1.00000
  Rh5 Rh 0.00000 0.50000 0.50000 1.00000
  Rh6 Rh 0.99841 0.50000 0.83578 1.00000
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