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RuRhSe2

Alexandria ALEX

Alex-ID: agm002888872 · Space group: I-42d (#122)

Basic Information

Formula
RuRhSe2
Alex-ID
agm002888872
Elements
3
Sites
8
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
170.22
ų
Cell a
5.5622
Å
Cell b
5.5622
Å
Cell c
6.7632
Å
α angle
65.72
°
β angle
65.72
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RuRhSe2
Ru
2.00 · 25.0%
Rh
2.00 · 25.0%
Se
4.00 · 50.0%

Energy & Stability

Energy above hull
0.3341
eV/atom
Formation energy
-0.0023
eV/atom
Corrected total energy
-47.2354
eV
Raw total energy
-47.2354
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.7009
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_7_spg122

Decomposition

Rh2Se3 Ru RuSe2

Computed at

2015-03-25 19:03:07

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: agm002888872).

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 agm002888872
data_agm002888872
_cell_length_a     5.56218
_cell_length_b     5.56218
_cell_length_c     6.76318
_cell_angle_alpha  65.71911
_cell_angle_beta   65.71911
_cell_angle_gamma  90.00000
_cell_volume       170.21882
_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
  Ru1 Ru 0.50000 0.50000 0.00000 1.00000
  Ru2 Ru 0.25000 0.75000 0.50000 1.00000
  Rh1 Rh 0.00000 0.00000 0.00000 1.00000
  Rh2 Rh 0.75000 0.25000 0.50000 1.00000
  Se1 Se 0.61922 0.12500 0.25000 1.00000
  Se2 Se 0.13078 0.62500 0.25000 1.00000
  Se3 Se 0.37500 0.38078 0.75000 1.00000
  Se4 Se 0.87500 0.86922 0.75000 1.00000
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