Navigation

HEAS Data Platform · Materials Science Database

Rh2Se3

Alexandria ALEX

Alex-ID: agm005408339 · Space group: R-3m (#166)

Basic Information

Formula
Rh2Se3
Alex-ID
agm005408339
Elements
2
Sites
5
Space group
R-3m (#166)
Crystal system
trigonal
Volume
97.02
ų
Cell a
8.9548
Å
Cell b
8.9548
Å
Cell c
8.9548
Å
α angle
23.10
°
β angle
23.10
°
γ angle
23.10
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rh2Se3
Rh
2.00 · 40.0%
Se
3.00 · 60.0%

Energy & Stability

Energy above hull
0.1219
eV/atom
Formation energy
-0.2901
eV/atom
Corrected total energy
-26.6251
eV
Raw total energy
-26.6251
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1156
eV
DOS at Fermi level
3.0147
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3_11_spg166

Decomposition

Rh2Se3

Computed at

2023-03-17 21:04:30.974404

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: agm005408339).

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 agm005408339
data_agm005408339
_cell_length_a     8.95482
_cell_length_b     8.95482
_cell_length_c     8.95482
_cell_angle_alpha  23.09944
_cell_angle_beta   23.09944
_cell_angle_gamma  23.09944
_cell_volume       97.01533
_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 0.39983 0.39983 0.39983 1.00000
  Rh2 Rh 0.60017 0.60017 0.60017 1.00000
  Se1 Se 0.00000 0.00000 0.00000 1.00000
  Se2 Se 0.78184 0.78184 0.78184 1.00000
  Se3 Se 0.21816 0.21816 0.21816 1.00000
Get direct link