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RuSe4

Alexandria ALEX

Alex-ID: agm005408860 · Space group: I4/mmm (#139)

Basic Information

Formula
RuSe4
Alex-ID
agm005408860
Elements
2
Sites
5
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
119.17
ų
Cell a
5.5702
Å
Cell b
5.5702
Å
Cell c
5.5702
Å
α angle
121.56
°
β angle
121.56
°
γ angle
87.31
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RuSe4
Ru
1.00 · 20.0%
Se
4.00 · 80.0%

Energy & Stability

Energy above hull
0.8527
eV/atom
Formation energy
0.6000
eV/atom
Corrected total energy
-20.2384
eV
Raw total energy
-20.2384
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0105
eV
DOS at Fermi level
4.9465
Total magnetisation
1.1116
μB

Additional Information

Prototype ID

AB4_42_spg12

Decomposition

RuSe2 Se

Computed at

2023-03-17 21:06:36.704688

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: agm005408860).

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 agm005408860
data_agm005408860
_cell_length_a     5.57016
_cell_length_b     5.57016
_cell_length_c     5.57016
_cell_angle_alpha  121.56357
_cell_angle_beta   121.56357
_cell_angle_gamma  87.31250
_cell_volume       119.17390
_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
  Se1 Se 0.75000 0.25000 0.50000 1.00000
  Se2 Se 0.25000 0.75000 0.50000 1.00000
  Se3 Se 0.70728 0.70728 0.00000 1.00000
  Se4 Se 0.29272 0.29272 0.00000 1.00000
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