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Sc3AlRu2

Alexandria ALEX

Alex-ID: agm034167979 · Space group: C2/m (#12)

Basic Information

Formula
Sc3AlRu2
Alex-ID
agm034167979
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
209.56
ų
Cell a
7.3194
Å
Cell b
7.3194
Å
Cell c
7.9943
Å
α angle
56.72
°
β angle
123.28
°
γ angle
143.14
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sc3AlRu2
Sc
6.00 · 50.0%
Al
2.00 · 16.7%
Ru
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0146
eV/atom
Formation energy
-0.5811
eV/atom
Corrected total energy
-89.5570
eV
Raw total energy
-89.5570
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0480
eV
DOS at Fermi level
8.2287
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_2535_spg2

Decomposition

Sc3AlRu2

Computed at

2025-04-15 04:00:03

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: agm034167979).

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 agm034167979
data_agm034167979
_cell_length_a     7.31938
_cell_length_b     7.31938
_cell_length_c     7.99433
_cell_angle_alpha  56.72347
_cell_angle_beta   123.27653
_cell_angle_gamma  143.14486
_cell_volume       209.56349
_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 0.75027 0.24973 0.76651 1.00000
  Sc2 Sc 0.24973 0.75027 0.23349 1.00000
  Sc3 Sc 0.07243 0.92757 0.41088 1.00000
  Sc4 Sc 0.41359 0.58641 0.08888 1.00000
  Sc5 Sc 0.58641 0.41359 0.91112 1.00000
  Sc6 Sc 0.92757 0.07243 0.58912 1.00000
  Al1 Al 0.66732 0.33268 0.33185 1.00000
  Al2 Al 0.33268 0.66732 0.66815 1.00000
  Ru1 Ru 0.50000 0.50000 0.50000 1.00000
  Ru2 Ru 0.00000 0.00000 0.00000 1.00000
  Ru3 Ru 0.83029 0.16971 0.17036 1.00000
  Ru4 Ru 0.16971 0.83029 0.82964 1.00000
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