Navigation

HEAS Data Platform · Materials Science Database

RhSe2

Alexandria ALEX

Alex-ID: agm005447462 · Space group: I4/mcm (#140)

Basic Information

Formula
RhSe2
Alex-ID
agm005447462
Elements
2
Sites
6
Space group
I4/mcm (#140)
Crystal system
tetragonal
Volume
110.11
ų
Cell a
5.2299
Å
Cell b
5.2299
Å
Cell c
5.2299
Å
α angle
109.15
°
β angle
109.15
°
γ angle
110.11
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RhSe2
Rh
2.00 · 33.3%
Se
4.00 · 66.7%

Energy & Stability

Energy above hull
0.5117
eV/atom
Formation energy
0.0776
eV/atom
Corrected total energy
-28.1997
eV
Raw total energy
-28.1997
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.0384
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2_171_spg140

Decomposition

RhSe2

Computed at

2023-03-21 21:18:00.072901

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: agm005447462).

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 agm005447462
data_agm005447462
_cell_length_a     5.22992
_cell_length_b     5.22992
_cell_length_c     5.22992
_cell_angle_alpha  109.15105
_cell_angle_beta   109.15105
_cell_angle_gamma  110.11348
_cell_volume       110.10867
_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 0.75000 0.75000 0.00000 1.00000
  Rh2 Rh 0.25000 0.25000 0.00000 1.00000
  Se1 Se 0.17388 0.32612 0.50000 1.00000
  Se2 Se 0.82612 0.67388 0.50000 1.00000
  Se3 Se 0.67388 0.17388 0.84777 1.00000
  Se4 Se 0.32612 0.82612 0.15223 1.00000
Get direct link