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Th2SnRh4

Alexandria ALEX

Alex-ID: agm003465409 · Space group: I4/mmm (#139)

Basic Information

Formula
Th2SnRh4
Alex-ID
agm003465409
Elements
3
Sites
7
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
166.95
ų
Cell a
4.9393
Å
Cell b
4.9393
Å
Cell c
7.6828
Å
α angle
108.75
°
β angle
108.75
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Th2SnRh4
Th
2.00 · 28.6%
Sn
1.00 · 14.3%
Rh
4.00 · 57.1%

Energy & Stability

Energy above hull
0.6325
eV/atom
Formation energy
-0.2586
eV/atom
Corrected total energy
-50.0639
eV
Raw total energy
-50.0639
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0425
eV
DOS at Fermi level
3.2648
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_163_spg139

Decomposition

Th2SnRh5 ThSnRh ThRh

Computed at

2022-05-02 13:50:03.315209

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: agm003465409).

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 agm003465409
data_agm003465409
_cell_length_a     4.93932
_cell_length_b     4.93932
_cell_length_c     7.68279
_cell_angle_alpha  108.75086
_cell_angle_beta   108.75086
_cell_angle_gamma  90.00000
_cell_volume       166.94848
_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 0.36259 0.36259 0.72519 1.00000
  Th2 Th 0.63741 0.63741 0.27481 1.00000
  Sn1 Sn 0.00000 0.00000 0.00000 1.00000
  Rh1 Rh 0.81006 0.81006 0.62013 1.00000
  Rh2 Rh 0.18994 0.18994 0.37987 1.00000
  Rh3 Rh 0.00000 0.50000 0.00000 1.00000
  Rh4 Rh 0.50000 0.00000 0.00000 1.00000
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