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Sc(RuSe)2

Alexandria ALEX

Alex-ID: agm005408162 · Space group: I4/mmm (#139)

Basic Information

Formula
Sc(RuSe)2
Alex-ID
agm005408162
Elements
3
Sites
5
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
91.08
ų
Cell a
6.2551
Å
Cell b
6.2551
Å
Cell c
6.2551
Å
α angle
142.26
°
β angle
142.26
°
γ angle
54.44
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sc(RuSe)2
Sc
1.00 · 20.0%
Ru
2.00 · 40.0%
Se
2.00 · 40.0%

Energy & Stability

Energy above hull
0.6502
eV/atom
Formation energy
-0.2680
eV/atom
Corrected total energy
-33.2043
eV
Raw total energy
-33.2043
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.6439
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_5_spg139

Decomposition

Sc2Se3 RuSe2 Ru

Computed at

2023-03-17 20:55:02.614879

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: agm005408162).

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 agm005408162
data_agm005408162
_cell_length_a     6.25510
_cell_length_b     6.25510
_cell_length_c     6.25510
_cell_angle_alpha  142.25559
_cell_angle_beta   142.25559
_cell_angle_gamma  54.44398
_cell_volume       91.07904
_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
  Sc1 Sc 0.00000 0.00000 0.00000 1.00000
  Ru1 Ru 0.25000 0.75000 0.50000 1.00000
  Ru2 Ru 0.75000 0.25000 0.50000 1.00000
  Se1 Se 0.62800 0.62800 0.00000 1.00000
  Se2 Se 0.37200 0.37200 0.00000 1.00000
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