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Th3RhSe2

Alexandria ALEX

Alex-ID: agm033680974 · Space group: I4/mmm (#139)

Basic Information

Formula
Th3RhSe2
Alex-ID
agm033680974
Elements
3
Sites
6
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
156.98
ų
Cell a
9.4730
Å
Cell b
9.4730
Å
Cell c
9.4730
Å
α angle
154.53
°
β angle
154.53
°
γ angle
36.33
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Th3RhSe2
Th
3.00 · 50.0%
Rh
1.00 · 16.7%
Se
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0388
eV/atom
Formation energy
-1.3045
eV/atom
Corrected total energy
-44.4268
eV
Raw total energy
-44.4268
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.2053
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_103_spg139

Decomposition

Th8RhSe7 ThRh

Computed at

2025-04-13 17:42:09

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: agm033680974).

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 agm033680974
data_agm033680974
_cell_length_a     9.47296
_cell_length_b     9.47296
_cell_length_c     9.47296
_cell_angle_alpha  154.53222
_cell_angle_beta   154.53222
_cell_angle_gamma  36.32649
_cell_volume       156.97599
_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 0.50000 0.50000 0.00000 1.00000
  Th2 Th 0.83825 0.83825 0.00000 1.00000
  Th3 Th 0.16175 0.16175 0.00000 1.00000
  Rh1 Rh 0.00000 0.00000 0.00000 1.00000
  Se1 Se 0.67019 0.67019 0.00000 1.00000
  Se2 Se 0.32981 0.32981 0.00000 1.00000
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