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RhSe

Alexandria ALEX

Alex-ID: agm005474502 · Space group: Cm (#8)

Basic Information

Formula
RhSe
Alex-ID
agm005474502
Elements
2
Sites
6
Space group
Cm (#8)
Crystal system
monoclinic
Volume
103.34
ų
Cell a
5.2706
Å
Cell b
5.2706
Å
Cell c
6.5978
Å
α angle
68.33
°
β angle
68.33
°
γ angle
37.76
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RhSe
Rh
3.00 · 50.0%
Se
3.00 · 50.0%

Energy & Stability

Energy above hull
0.2404
eV/atom
Formation energy
-0.1028
eV/atom
Corrected total energy
-33.1432
eV
Raw total energy
-33.1432
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.9847
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB_1786_spg8

Decomposition

Rh2Se3 Rh

Computed at

2023-03-21 22:16:43.113863

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: agm005474502).

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 agm005474502
data_agm005474502
_cell_length_a     5.27064
_cell_length_b     5.27064
_cell_length_c     6.59782
_cell_angle_alpha  68.33376
_cell_angle_beta   68.33376
_cell_angle_gamma  37.76100
_cell_volume       103.34140
_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 0.04127 0.04127 0.96623 1.00000
  Rh2 Rh 0.34057 0.34057 0.31566 1.00000
  Rh3 Rh 0.37962 0.37962 0.73201 1.00000
  Se1 Se 0.63914 0.63914 0.68515 1.00000
  Se2 Se 0.98840 0.98840 0.40185 1.00000
  Se3 Se 0.77767 0.77767 0.06577 1.00000
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