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ScRu2

Alexandria ALEX

Alex-ID: agm005471307 · Space group: I4/mcm (#140)

Basic Information

Formula
ScRu2
Alex-ID
agm005471307
Elements
2
Sites
6
Space group
I4/mcm (#140)
Crystal system
tetragonal
Volume
108.40
ų
Cell a
5.5923
Å
Cell b
5.5923
Å
Cell c
5.5923
Å
α angle
126.86
°
β angle
126.86
°
γ angle
78.48
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ScRu2
Sc
2.00 · 33.3%
Ru
4.00 · 66.7%

Energy & Stability

Energy above hull
0.4042
eV/atom
Formation energy
0.0155
eV/atom
Corrected total energy
-49.6737
eV
Raw total energy
-49.6737
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0284
eV
DOS at Fermi level
6.7854
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2_2527_spg140

Decomposition

ScRu2

Computed at

2023-03-21 20:51:53.233846

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: agm005471307).

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 agm005471307
data_agm005471307
_cell_length_a     5.59232
_cell_length_b     5.59232
_cell_length_c     5.59232
_cell_angle_alpha  126.85976
_cell_angle_beta   126.85976
_cell_angle_gamma  78.47960
_cell_volume       108.40371
_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 0.25000 0.25000 0.00000 1.00000
  Sc2 Sc 0.75000 0.75000 0.00000 1.00000
  Ru1 Ru 0.82462 0.67538 0.50000 1.00000
  Ru2 Ru 0.67538 0.17538 0.85077 1.00000
  Ru3 Ru 0.32462 0.82462 0.14923 1.00000
  Ru4 Ru 0.17538 0.32462 0.50000 1.00000
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