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Sc12In3Ru

Alexandria ALEX

Alex-ID: agm005877850 · Space group: P4/mmm (#123)

Basic Information

Formula
Sc12In3Ru
Alex-ID
agm005877850
Elements
3
Sites
16
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
357.02
ų
Cell a
4.5257
Å
Cell b
4.5257
Å
Cell c
17.4314
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sc12In3Ru
Sc
12.00 · 75.0%
In
3.00 · 18.8%
Ru
1.00 · 6.3%

Energy & Stability

Energy above hull
0.0625
eV/atom
Formation energy
-0.2509
eV/atom
Corrected total energy
-97.5770
eV
Raw total energy
-97.5770
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0025
eV
DOS at Fermi level
20.9708
Total magnetisation
3.1400
μB

Additional Information

Prototype ID

AB3C12_5_spg123

Decomposition

Sc44Ru7 Sc3In Sc11Ru4

Computed at

2023-07-23 22:18:01.391995

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: agm005877850).

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 agm005877850
data_agm005877850
_cell_length_a     4.52565
_cell_length_b     4.52565
_cell_length_c     17.43143
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       357.02204
_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 0.50000 0.50000 0.00000 1.00000
  Sc2 Sc 0.50000 0.50000 0.24003 1.00000
  Sc3 Sc 0.50000 0.50000 0.50000 1.00000
  Sc4 Sc 0.50000 0.50000 0.75997 1.00000
  Sc5 Sc 0.50000 0.00000 0.10662 1.00000
  Sc6 Sc 0.50000 0.00000 0.36999 1.00000
  Sc7 Sc 0.50000 0.00000 0.63001 1.00000
  Sc8 Sc 0.50000 0.00000 0.89338 1.00000
  Sc9 Sc 0.00000 0.50000 0.10662 1.00000
  Sc10 Sc 0.00000 0.50000 0.36999 1.00000
  Sc11 Sc 0.00000 0.50000 0.63001 1.00000
  Sc12 Sc 0.00000 0.50000 0.89338 1.00000
  In1 In 0.00000 0.00000 0.24220 1.00000
  In2 In 0.00000 0.00000 0.50000 1.00000
  In3 In 0.00000 0.00000 0.75780 1.00000
  Ru1 Ru 0.00000 0.00000 0.00000 1.00000
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