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Sc2InRu2

Alexandria ALEX

Alex-ID: agm002354366 · Space group: Immm (#71)

Basic Information

Formula
Sc2InRu2
Alex-ID
agm002354366
Elements
3
Sites
5
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
95.12
ų
Cell a
4.4465
Å
Cell b
5.2210
Å
Cell c
5.2209
Å
α angle
65.52
°
β angle
64.80
°
γ angle
64.80
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sc2InRu2
Sc
2.00 · 40.0%
Ru
2.00 · 40.0%
In
1.00 · 20.0%

Energy & Stability

Energy above hull
0.0982
eV/atom
Formation energy
-0.3854
eV/atom
Corrected total energy
-35.9115
eV
Raw total energy
-35.9115
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.1497
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_2_spg71

Decomposition

Sc3InRu2 ScRu2 In3Ru

Computed at

2019-02-02 08:45:51

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: agm002354366).

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 agm002354366
data_agm002354366
_cell_length_a     4.44649
_cell_length_b     5.22096
_cell_length_c     5.22093
_cell_angle_alpha  65.52111
_cell_angle_beta   64.79660
_cell_angle_gamma  64.79677
_cell_volume       95.12096
_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 0.79188 0.70812 0.70813 1.00000
  Sc2 Sc 0.20812 0.29188 0.29187 1.00000
  Ru1 Ru 0.50000 0.28514 0.71485 1.00000
  Ru2 Ru 0.50000 0.71486 0.28515 1.00000
  In1 In 0.00000 0.00000 0.00000 1.00000
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