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Ru2Se

Alexandria ALEX

Alex-ID: agm005448900 · Space group: C2/m (#12)

Basic Information

Formula
Ru2Se
Alex-ID
agm005448900
Elements
2
Sites
6
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
89.93
ų
Cell a
5.6441
Å
Cell b
5.6441
Å
Cell c
5.8445
Å
α angle
74.37
°
β angle
74.37
°
γ angle
30.20
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ru2Se
Ru
4.00 · 66.7%
Se
2.00 · 33.3%

Energy & Stability

Energy above hull
0.4771
eV/atom
Formation energy
0.2665
eV/atom
Corrected total energy
-42.4855
eV
Raw total energy
-42.4855
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0153
eV
DOS at Fermi level
6.6630
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB2_4_spg12

Decomposition

RuSe2 Ru

Computed at

2023-03-21 22:10:54.219119

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: agm005448900).

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 agm005448900
data_agm005448900
_cell_length_a     5.64414
_cell_length_b     5.64414
_cell_length_c     5.84450
_cell_angle_alpha  74.36543
_cell_angle_beta   74.36543
_cell_angle_gamma  30.19849
_cell_volume       89.92780
_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 0.81298 0.81298 0.63332 1.00000
  Ru2 Ru 0.47621 0.47621 0.28864 1.00000
  Ru3 Ru 0.52379 0.52379 0.71136 1.00000
  Ru4 Ru 0.18702 0.18702 0.36668 1.00000
  Se1 Se 0.14590 0.14590 0.92263 1.00000
  Se2 Se 0.85410 0.85410 0.07737 1.00000
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