Navigation

HEAS Data Platform · Materials Science Database

Rh2Se

Alexandria ALEX

Alex-ID: agm005459942 · Space group: Cm (#8)

Basic Information

Formula
Rh2Se
Alex-ID
agm005459942
Elements
2
Sites
6
Space group
Cm (#8)
Crystal system
monoclinic
Volume
94.39
ų
Cell a
5.5787
Å
Cell b
5.5787
Å
Cell c
5.2266
Å
α angle
81.55
°
β angle
81.55
°
γ angle
35.97
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rh2Se
Rh
4.00 · 66.7%
Se
2.00 · 33.3%

Energy & Stability

Energy above hull
0.2265
eV/atom
Formation energy
-0.0024
eV/atom
Corrected total energy
-36.4014
eV
Raw total energy
-36.4014
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0434
eV
DOS at Fermi level
4.0826
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2_22_spg12

Decomposition

Rh2Se3 Rh

Computed at

2023-03-21 22:34:47.792472

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: agm005459942).

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 agm005459942
data_agm005459942
_cell_length_a     5.57865
_cell_length_b     5.57865
_cell_length_c     5.22659
_cell_angle_alpha  81.55439
_cell_angle_beta   81.55439
_cell_angle_gamma  35.96865
_cell_volume       94.39048
_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 0.02119 0.02119 0.02022 1.00000
  Rh2 Rh 0.69700 0.69700 0.61152 1.00000
  Rh3 Rh 0.33422 0.33422 0.23586 1.00000
  Rh4 Rh 0.38805 0.38805 0.71884 1.00000
  Se1 Se 0.02543 0.02543 0.50995 1.00000
  Se2 Se 0.70076 0.70076 0.07029 1.00000
Get direct link