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Sc4InCoRu2

Alexandria ALEX

Alex-ID: agm004791908 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
Sc4InCoRu2
Alex-ID
agm004791908
Elements
4
Sites
8
Space group
R-3m (#166)
Crystal system
trigonal
Volume
140.30
ų
Cell a
4.6195
Å
Cell b
4.6195
Å
Cell c
8.0466
Å
α angle
73.32
°
β angle
73.32
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sc4InCoRu2
Sc
4.00 · 50.0%
In
1.00 · 12.5%
Co
1.00 · 12.5%
Ru
2.00 · 25.0%

Energy & Stability

Energy above hull
0.0636
eV/atom
Formation energy
-0.4627
eV/atom
Corrected total energy
-57.4729
eV
Raw total energy
-57.4729
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0002
eV
DOS at Fermi level
5.0888
Total magnetisation
0.0005
μB

Additional Information

Prototype ID

ABC2D4_337_spg166

Decomposition

Sc3InRu2 Sc6Co5Ru Sc2InRu

Computed at

2022-07-19 20:27:48.842931

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: agm004791908).

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 agm004791908
data_agm004791908
_cell_length_a     4.61950
_cell_length_b     4.61950
_cell_length_c     8.04657
_cell_angle_alpha  73.31870
_cell_angle_beta   73.31870
_cell_angle_gamma  60.00000
_cell_volume       140.30070
_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 0.38457 0.38457 0.84628 1.00000
  Sc2 Sc 0.86901 0.86901 0.39297 1.00000
  Sc3 Sc 0.13099 0.13099 0.60703 1.00000
  Sc4 Sc 0.61543 0.61543 0.15372 1.00000
  In1 In 0.00000 0.00000 0.00000 1.00000
  Co1 Co 0.50000 0.50000 0.50000 1.00000
  Ru1 Ru 0.74943 0.74943 0.75171 1.00000
  Ru2 Ru 0.25057 0.25057 0.24829 1.00000
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