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Th8Sn2Rh

Alexandria ALEX

Alex-ID: agm003528973 · Space group: C2/m (#12)

Basic Information

Formula
Th8Sn2Rh
Alex-ID
agm003528973
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
330.07
ų
Cell a
5.5343
Å
Cell b
6.7752
Å
Cell c
9.9283
Å
α angle
111.66
°
β angle
106.18
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Th8Sn2Rh
Th
8.00 · 72.7%
Sn
2.00 · 18.2%
Rh
1.00 · 9.1%

Energy & Stability

Energy above hull
0.1746
eV/atom
Formation energy
-0.2418
eV/atom
Corrected total energy
-77.3965
eV
Raw total energy
-77.3965
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
13.2066
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C8_403_spg12

Decomposition

Th3Sn2 Th7Rh3 Th

Computed at

2022-03-17 09:23:38.303495

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: agm003528973).

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 agm003528973
data_agm003528973
_cell_length_a     5.53432
_cell_length_b     6.77521
_cell_length_c     9.92827
_cell_angle_alpha  111.65852
_cell_angle_beta   106.18353
_cell_angle_gamma  90.00000
_cell_volume       330.06534
_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
  Th1 Th 0.41174 0.55694 0.82347 1.00000
  Th2 Th 0.64297 0.97934 0.28595 1.00000
  Th3 Th 0.77784 0.68538 0.55567 1.00000
  Th4 Th 0.99532 0.23425 0.99064 1.00000
  Th5 Th 0.22216 0.31462 0.44433 1.00000
  Th6 Th 0.35703 0.02066 0.71405 1.00000
  Th7 Th 0.58826 0.44306 0.17653 1.00000
  Th8 Th 0.00468 0.76575 0.00936 1.00000
  Sn1 Sn 0.82815 0.26984 0.65630 1.00000
  Sn2 Sn 0.17185 0.73016 0.34370 1.00000
  Rh1 Rh 0.50000 0.00000 0.00000 1.00000
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