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Rh3Se

Alexandria ALEX

Alex-ID: agm005494034 · Space group: I4/mmm (#139)

Basic Information

Formula
Rh3Se
Alex-ID
agm005494034
Elements
2
Sites
8
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
120.83
ų
Cell a
8.6142
Å
Cell b
8.6142
Å
Cell c
8.6142
Å
α angle
154.21
°
β angle
154.21
°
γ angle
36.79
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rh3Se
Rh
6.00 · 75.0%
Se
2.00 · 25.0%

Energy & Stability

Energy above hull
0.3115
eV/atom
Formation energy
0.1398
eV/atom
Corrected total energy
-49.9712
eV
Raw total energy
-49.9712
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.3527
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3_968_spg139

Decomposition

Rh2Se3 Rh

Computed at

2023-03-19 04:09:10.762517

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: agm005494034).

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 agm005494034
data_agm005494034
_cell_length_a     8.61423
_cell_length_b     8.61423
_cell_length_c     8.61423
_cell_angle_alpha  154.21048
_cell_angle_beta   154.21048
_cell_angle_gamma  36.79374
_cell_volume       120.82679
_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
  Rh1 Rh 0.00000 0.50000 0.50000 1.00000
  Rh2 Rh 0.50000 0.00000 0.50000 1.00000
  Rh3 Rh 0.75000 0.25000 0.50000 1.00000
  Rh4 Rh 0.25000 0.75000 0.50000 1.00000
  Rh5 Rh 0.88311 0.88311 0.00000 1.00000
  Rh6 Rh 0.11689 0.11689 0.00000 1.00000
  Se1 Se 0.64439 0.64439 0.00000 1.00000
  Se2 Se 0.35561 0.35561 0.00000 1.00000
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