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Ru3Se2

Alexandria ALEX

Alex-ID: agm005408548 · Space group: R-3m (#166)

Basic Information

Formula
Ru3Se2
Alex-ID
agm005408548
Elements
2
Sites
5
Space group
R-3m (#166)
Crystal system
trigonal
Volume
75.92
ų
Cell a
9.9982
Å
Cell b
9.9982
Å
Cell c
9.9982
Å
α angle
17.16
°
β angle
17.16
°
γ angle
17.16
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ru3Se2
Ru
3.00 · 60.0%
Se
2.00 · 40.0%

Energy & Stability

Energy above hull
0.5362
eV/atom
Formation energy
0.2835
eV/atom
Corrected total energy
-33.3910
eV
Raw total energy
-33.3910
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0368
eV
DOS at Fermi level
6.5558
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

A2B3_656_spg166

Decomposition

RuSe2 Ru

Computed at

2023-03-17 21:03:56.537073

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: agm005408548).

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 agm005408548
data_agm005408548
_cell_length_a     9.99820
_cell_length_b     9.99820
_cell_length_c     9.99820
_cell_angle_alpha  17.16121
_cell_angle_beta   17.16121
_cell_angle_gamma  17.16121
_cell_volume       75.91964
_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 0.00000 0.00000 0.00000 1.00000
  Ru2 Ru 0.79801 0.79801 0.79801 1.00000
  Ru3 Ru 0.20199 0.20199 0.20199 1.00000
  Se1 Se 0.39932 0.39932 0.39932 1.00000
  Se2 Se 0.60068 0.60068 0.60068 1.00000
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