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Sc2CoRu3

Alexandria ALEX

Alex-ID: agm005681280 · Space group: R-3m (#166)

Basic Information

Formula
Sc2CoRu3
Alex-ID
agm005681280
Elements
3
Sites
6
Space group
R-3m (#166)
Crystal system
trigonal
Volume
94.55
ų
Cell a
5.1402
Å
Cell b
5.1402
Å
Cell c
5.0862
Å
α angle
90.04
°
β angle
120.40
°
γ angle
119.90
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sc2CoRu3
Sc
2.00 · 33.3%
Co
1.00 · 16.7%
Ru
3.00 · 50.0%

Energy & Stability

Energy above hull
0.0215
eV/atom
Formation energy
-0.3623
eV/atom
Corrected total energy
-49.7880
eV
Raw total energy
-49.7880
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0046
eV
DOS at Fermi level
5.7844
Total magnetisation
0.5883
μB

Additional Information

Prototype ID

AB2C3_8_spg166

Decomposition

Sc2Co3Ru ScRu2

Computed at

2023-08-24 17:52:52.024120

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: agm005681280).

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 agm005681280
data_agm005681280
_cell_length_a     5.14015
_cell_length_b     5.14015
_cell_length_c     5.08622
_cell_angle_alpha  90.03968
_cell_angle_beta   120.40389
_cell_angle_gamma  119.90296
_cell_volume       94.54622
_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 0.75052 0.37515 0.12567 1.00000
  Sc2 Sc 0.24948 0.62485 0.87433 1.00000
  Co1 Co 0.00000 0.00000 0.00000 1.00000
  Ru1 Ru 0.50000 0.50000 0.50000 1.00000
  Ru2 Ru 0.00000 0.00000 0.50000 1.00000
  Ru3 Ru 0.50000 0.00000 0.50000 1.00000
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