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RuSe3

Alexandria ALEX

Alex-ID: agm005498315 · Space group: I4/mmm (#139)

Basic Information

Formula
RuSe3
Alex-ID
agm005498315
Elements
2
Sites
8
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
167.43
ų
Cell a
9.8732
Å
Cell b
9.8732
Å
Cell c
9.8732
Å
α angle
155.33
°
β angle
155.33
°
γ angle
35.16
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RuSe3
Ru
2.00 · 25.0%
Se
6.00 · 75.0%

Energy & Stability

Energy above hull
0.8222
eV/atom
Formation energy
0.5063
eV/atom
Corrected total energy
-35.4447
eV
Raw total energy
-35.4447
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0566
eV
DOS at Fermi level
6.2765
Total magnetisation
0.0011
μB

Additional Information

Prototype ID

AB3_968_spg139

Decomposition

RuSe2 Se

Computed at

2023-03-19 04:07:48.969538

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: agm005498315).

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 agm005498315
data_agm005498315
_cell_length_a     9.87321
_cell_length_b     9.87321
_cell_length_c     9.87321
_cell_angle_alpha  155.33365
_cell_angle_beta   155.33365
_cell_angle_gamma  35.16400
_cell_volume       167.43432
_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 0.68214 0.68214 0.00000 1.00000
  Ru2 Ru 0.31786 0.31786 0.00000 1.00000
  Se1 Se 0.00000 0.50000 0.50000 1.00000
  Se2 Se 0.50000 0.00000 0.50000 1.00000
  Se3 Se 0.75000 0.25000 0.50000 1.00000
  Se4 Se 0.25000 0.75000 0.50000 1.00000
  Se5 Se 0.90045 0.90045 0.00000 1.00000
  Se6 Se 0.09955 0.09955 0.00000 1.00000
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