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Ru2Se

Alexandria ALEX

Alex-ID: agm005482547 · Space group: Cmcm (#63)

Basic Information

Formula
Ru2Se
Alex-ID
agm005482547
Elements
2
Sites
6
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
106.50
ų
Cell a
8.6235
Å
Cell b
8.6235
Å
Cell c
4.2902
Å
α angle
90.00
°
β angle
90.00
°
γ angle
160.50
°

Composition

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

Energy & Stability

Energy above hull
0.2740
eV/atom
Formation energy
0.0635
eV/atom
Corrected total energy
-43.7038
eV
Raw total energy
-43.7038
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0030
eV
DOS at Fermi level
6.8698
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB2_2013_spg63

Decomposition

RuSe2 Ru

Computed at

2023-03-21 22:11:42.391634

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: agm005482547).

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 agm005482547
data_agm005482547
_cell_length_a     8.62347
_cell_length_b     8.62347
_cell_length_c     4.29019
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  160.50024
_cell_volume       106.49525
_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 0.58763 0.41237 0.75000 1.00000
  Ru2 Ru 0.95537 0.04463 0.75000 1.00000
  Ru3 Ru 0.04463 0.95537 0.25000 1.00000
  Ru4 Ru 0.41237 0.58763 0.25000 1.00000
  Se1 Se 0.33237 0.66763 0.75000 1.00000
  Se2 Se 0.66763 0.33237 0.25000 1.00000
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