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Sc6IrRu5

Alexandria ALEX

Alex-ID: agm006074035 · Space group: Immm (#71)

Basic Information

Formula
Sc6IrRu5
Alex-ID
agm006074035
Elements
3
Sites
12
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
198.96
ų
Cell a
4.5478
Å
Cell b
6.4387
Å
Cell c
7.8517
Å
α angle
65.80
°
β angle
73.25
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sc6IrRu5
Sc
6.00 · 50.0%
Ru
5.00 · 41.7%
Ir
1.00 · 8.3%

Energy & Stability

Energy above hull
0.0168
eV/atom
Formation energy
-0.6360
eV/atom
Corrected total energy
-100.8616
eV
Raw total energy
-100.8616
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
12.0970
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C6_55_spg71

Decomposition

Sc6IrRu5

Computed at

2023-09-06 03:13:07.252346

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: agm006074035).

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 agm006074035
data_agm006074035
_cell_length_a     4.54784
_cell_length_b     6.43870
_cell_length_c     7.85174
_cell_angle_alpha  65.79569
_cell_angle_beta   73.25123
_cell_angle_gamma  90.00108
_cell_volume       198.96131
_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 0.83244 0.58140 0.33527 1.00000
  Sc2 Sc 0.83243 0.08339 0.33531 1.00000
  Sc3 Sc 0.50001 0.74791 0.99996 1.00000
  Sc4 Sc 0.49999 0.25209 0.00004 1.00000
  Sc5 Sc 0.16757 0.91661 0.66469 1.00000
  Sc6 Sc 0.16756 0.41860 0.66473 1.00000
  Ru1 Ru 0.66561 0.16577 0.66847 1.00000
  Ru2 Ru 0.33332 0.33327 0.33352 1.00000
  Ru3 Ru 0.00000 0.50000 0.00000 1.00000
  Ru4 Ru 0.66668 0.66673 0.66648 1.00000
  Ru5 Ru 0.33439 0.83423 0.33153 1.00000
  Ir1 Ir 0.00000 0.00000 0.00000 1.00000
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