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Th3Si2Rh7

Alexandria ALEX

Alex-ID: agm024690150 · Space group: R-3m (#166)

Basic Information

Formula
Th3Si2Rh7
Alex-ID
agm024690150
Elements
3
Sites
12
Space group
R-3m (#166)
Crystal system
trigonal
Volume
213.79
ų
Cell a
8.6666
Å
Cell b
8.6666
Å
Cell c
8.6666
Å
α angle
37.25
°
β angle
37.25
°
γ angle
37.25
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Th3Si2Rh7
Th
3.00 · 25.0%
Si
2.00 · 16.7%
Rh
7.00 · 58.3%

Energy & Stability

Energy above hull
0.0917
eV/atom
Formation energy
-0.9163
eV/atom
Corrected total energy
-95.5692
eV
Raw total energy
-95.5692
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.2446
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C7_3_spg166

Decomposition

Th3Si2Rh7

Computed at

2025-05-17 12:46:10

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: agm024690150).

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 agm024690150
data_agm024690150
_cell_length_a     8.66662
_cell_length_b     8.66662
_cell_length_c     8.66662
_cell_angle_alpha  37.24971
_cell_angle_beta   37.24971
_cell_angle_gamma  37.24971
_cell_volume       213.78985
_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 0.00000 0.00000 0.00000 1.00000
  Th2 Th 0.14188 0.14188 0.14188 1.00000
  Th3 Th 0.85812 0.85812 0.85812 1.00000
  Si1 Si 0.33320 0.33320 0.33320 1.00000
  Si2 Si 0.66680 0.66680 0.66680 1.00000
  Rh1 Rh 0.50000 0.50000 0.50000 1.00000
  Rh2 Rh 0.07585 0.57415 0.57415 1.00000
  Rh3 Rh 0.57415 0.57415 0.07585 1.00000
  Rh4 Rh 0.57415 0.07585 0.57415 1.00000
  Rh5 Rh 0.92415 0.42585 0.42585 1.00000
  Rh6 Rh 0.42585 0.92415 0.42585 1.00000
  Rh7 Rh 0.42585 0.42585 0.92415 1.00000
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