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Th2Si4Rh5

Alexandria ALEX

Alex-ID: agm003365461 · Space group: Fmmm (#69)

Basic Information

Formula
Th2Si4Rh5
Alex-ID
agm003365461
Elements
3
Sites
11
Space group
Fmmm (#69)
Crystal system
orthorhombic
Volume
191.72
ų
Cell a
5.6559
Å
Cell b
5.6193
Å
Cell c
7.5319
Å
α angle
79.11
°
β angle
67.95
°
γ angle
59.78
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Th2Si4Rh5
Th
2.00 · 18.2%
Si
4.00 · 36.4%
Rh
5.00 · 45.5%

Energy & Stability

Energy above hull
0.1280
eV/atom
Formation energy
-0.9596
eV/atom
Corrected total energy
-83.8501
eV
Raw total energy
-83.8501
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.6529
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B4C5_20_spg69

Decomposition

Th4Si9Rh13 Th(SiRh)2 ThSiRh2

Computed at

2022-02-05 15:21:24.612780

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: agm003365461).

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 agm003365461
data_agm003365461
_cell_length_a     5.65588
_cell_length_b     5.61927
_cell_length_c     7.53195
_cell_angle_alpha  79.10833
_cell_angle_beta   67.94729
_cell_angle_gamma  59.78426
_cell_volume       191.72306
_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 0.86490 1.00000 0.27019 1.00000
  Th2 Th 0.13510 0.00000 0.72981 1.00000
  Si1 Si 0.48467 0.29753 0.73314 1.00000
  Si2 Si 0.51533 0.70247 0.26686 1.00000
  Si3 Si 0.21780 0.29753 0.26686 1.00000
  Si4 Si 0.78220 0.70247 0.73314 1.00000
  Rh1 Rh 0.50000 0.00000 0.00000 1.00000
  Rh2 Rh 0.00000 0.50000 0.00000 1.00000
  Rh3 Rh 0.50000 0.50000 0.00000 1.00000
  Rh4 Rh 0.25000 0.50000 0.50000 1.00000
  Rh5 Rh 0.75000 0.50000 0.50000 1.00000
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