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Ru4Se3

Alexandria ALEX

Alex-ID: agm005487708 · Space group: P6/mmm (#191)

Basic Information

Formula
Ru4Se3
Alex-ID
agm005487708
Elements
2
Sites
7
Space group
P6/mmm (#191)
Crystal system
hexagonal
Volume
116.88
ų
Cell a
5.4302
Å
Cell b
5.4302
Å
Cell c
4.5769
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ru4Se3
Ru
4.00 · 57.1%
Se
3.00 · 42.9%

Energy & Stability

Energy above hull
1.3401
eV/atom
Formation energy
1.0693
eV/atom
Corrected total energy
-40.0898
eV
Raw total energy
-40.0898
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0229
eV
DOS at Fermi level
6.3842
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

A3B4_20_spg191

Decomposition

RuSe2 Ru

Computed at

2023-03-18 01:57:38.844288

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: agm005487708).

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 agm005487708
data_agm005487708
_cell_length_a     5.43019
_cell_length_b     5.43019
_cell_length_c     4.57693
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       116.87875
_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 0.25727 1.00000
  Ru2 Ru 0.00000 0.00000 0.74273 1.00000
  Ru3 Ru 0.66667 0.33333 0.50000 1.00000
  Ru4 Ru 0.33333 0.66667 0.50000 1.00000
  Se1 Se 0.00000 0.50000 0.00000 1.00000
  Se2 Se 0.50000 0.50000 0.00000 1.00000
  Se3 Se 0.50000 0.00000 0.00000 1.00000
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