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HEAS Data Platform · Materials Science Database

Th4Si2Rh

Alexandria ALEX

Alex-ID: agm003458076 · Space group: I4_1/amd (#141)

Basic Information

Formula
Th4Si2Rh
Alex-ID
agm003458076
Elements
3
Sites
14
Space group
I4_1/amd (#141)
Crystal system
tetragonal
Volume
391.60
ų
Cell a
7.9865
Å
Cell b
7.9860
Å
Cell c
7.9858
Å
α angle
110.77
°
β angle
110.50
°
γ angle
107.17
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Th4Si2Rh
Th
8.00 · 57.1%
Si
4.00 · 28.6%
Rh
2.00 · 14.3%

Energy & Stability

Energy above hull
0.2793
eV/atom
Formation energy
-0.4620
eV/atom
Corrected total energy
-102.2427
eV
Raw total energy
-102.2427
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0002
eV
DOS at Fermi level
12.2380
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_926_spg15

Decomposition

Th3Si2 ThRh

Computed at

2022-05-02 14:01:38.207727

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: agm003458076).

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 agm003458076
data_agm003458076
_cell_length_a     7.98646
_cell_length_b     7.98605
_cell_length_c     7.98584
_cell_angle_alpha  110.77311
_cell_angle_beta   110.49868
_cell_angle_gamma  107.16979
_cell_volume       391.59708
_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 0.93035 0.23151 0.30118 1.00000
  Th2 Th 0.31963 0.51835 0.19874 1.00000
  Th3 Th 0.93031 0.62918 0.69884 1.00000
  Th4 Th 0.76862 0.06960 0.69899 1.00000
  Th5 Th 0.37062 0.06962 0.30100 1.00000
  Th6 Th 0.31961 0.12088 0.80123 1.00000
  Th7 Th 0.48124 0.68038 0.80096 1.00000
  Th8 Th 0.87940 0.68030 0.19904 1.00000
  Si1 Si 0.62495 0.37503 0.75003 1.00000
  Si2 Si 0.62500 0.87491 0.24997 1.00000
  Si3 Si 0.62503 0.37496 0.25003 1.00000
  Si4 Si 0.12493 0.37501 0.74997 1.00000
  Rh1 Rh 0.24904 0.74902 0.49997 1.00000
  Rh2 Rh 0.00125 0.00127 0.00003 1.00000
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