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RuSe2

Alexandria ALEX

Alex-ID: agm005448895 · Space group: C2/m (#12)

Basic Information

Formula
RuSe2
Alex-ID
agm005448895
Elements
2
Sites
6
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
127.49
ų
Cell a
5.7985
Å
Cell b
5.7985
Å
Cell c
7.5952
Å
α angle
66.67
°
β angle
66.67
°
γ angle
33.25
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RuSe2
Ru
2.00 · 33.3%
Se
4.00 · 66.7%

Energy & Stability

Energy above hull
0.3840
eV/atom
Formation energy
-0.0372
eV/atom
Corrected total energy
-32.7374
eV
Raw total energy
-32.7374
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0795
eV
DOS at Fermi level
2.5621
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2_3147_spg12

Decomposition

RuSe2

Computed at

2023-03-21 21:31:44.076028

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: agm005448895).

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 agm005448895
data_agm005448895
_cell_length_a     5.79846
_cell_length_b     5.79846
_cell_length_c     7.59519
_cell_angle_alpha  66.66577
_cell_angle_beta   66.66577
_cell_angle_gamma  33.24996
_cell_volume       127.49299
_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 0.34243 0.34243 0.05711 1.00000
  Ru2 Ru 0.65757 0.65757 0.94289 1.00000
  Se1 Se 0.04706 0.04706 0.78532 1.00000
  Se2 Se 0.68021 0.68021 0.25403 1.00000
  Se3 Se 0.95294 0.95294 0.21468 1.00000
  Se4 Se 0.31979 0.31979 0.74597 1.00000
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