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RuSe3

Alexandria ALEX

Alex-ID: agm070913081 · Space group: P4_332 (#212)

Basic Information

Formula
RuSe3
Alex-ID
agm070913081
Elements
2
Sites
16
Space group
P4_332 (#212)
Crystal system
cubic
Volume
473.34
ų
Cell a
7.7934
Å
Cell b
7.7934
Å
Cell c
7.7934
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RuSe3
Ru
4.00 · 25.0%
Se
12.00 · 75.0%

Energy & Stability

Energy above hull
0.8566
eV/atom
Formation energy
0.5407
eV/atom
Corrected total energy
-70.3394
eV
Raw total energy
-70.3394
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0180
eV
DOS at Fermi level
17.2362
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3_4389_spg4

Decomposition

RuSe2 Se

Computed at

2024-08-07 07:32:56.623752

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: agm070913081).

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 agm070913081
data_agm070913081
_cell_length_a     7.79338
_cell_length_b     7.79338
_cell_length_c     7.79338
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       473.34389
_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 0.12500 0.12500 0.12500 1.00000
  Ru2 Ru 0.37500 0.87500 0.62500 1.00000
  Ru3 Ru 0.87500 0.62500 0.37500 1.00000
  Ru4 Ru 0.62500 0.37500 0.87500 1.00000
  Se1 Se 0.62500 0.16905 0.08095 1.00000
  Se2 Se 0.87500 0.83095 0.58095 1.00000
  Se3 Se 0.37500 0.66905 0.41905 1.00000
  Se4 Se 0.12500 0.33095 0.91905 1.00000
  Se5 Se 0.08095 0.62500 0.16905 1.00000
  Se6 Se 0.58095 0.87500 0.83095 1.00000
  Se7 Se 0.41905 0.37500 0.66905 1.00000
  Se8 Se 0.91905 0.12500 0.33095 1.00000
  Se9 Se 0.16905 0.08095 0.62500 1.00000
  Se10 Se 0.83095 0.58095 0.87500 1.00000
  Se11 Se 0.66905 0.41905 0.37500 1.00000
  Se12 Se 0.33095 0.91905 0.12500 1.00000
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