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RhSe5

Alexandria ALEX

Alex-ID: agm005458092 · Space group: P6/mmm (#191)

Basic Information

Formula
RhSe5
Alex-ID
agm005458092
Elements
2
Sites
6
Space group
P6/mmm (#191)
Crystal system
hexagonal
Volume
172.80
ų
Cell a
4.9820
Å
Cell b
4.9820
Å
Cell c
8.0389
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RhSe5
Rh
1.00 · 16.7%
Se
5.00 · 83.3%

Energy & Stability

Energy above hull
0.9423
eV/atom
Formation energy
0.7054
eV/atom
Corrected total energy
-20.5719
eV
Raw total energy
-20.5719
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0011
eV
DOS at Fermi level
4.6781
Total magnetisation
3.0463
μB

Additional Information

Prototype ID

AB5_224_spg191

Decomposition

Rh3Se8 Se

Computed at

2023-03-21 21:36:52.261868

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: agm005458092).

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 agm005458092
data_agm005458092
_cell_length_a     4.98201
_cell_length_b     4.98201
_cell_length_c     8.03890
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       172.79728
_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 0.00000 0.00000 1.00000
  Se1 Se 0.33333 0.66667 0.00000 1.00000
  Se2 Se 0.66667 0.33333 0.00000 1.00000
  Se3 Se 0.50000 0.00000 0.50000 1.00000
  Se4 Se 0.00000 0.50000 0.50000 1.00000
  Se5 Se 0.50000 0.50000 0.50000 1.00000
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