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Sc6CoIr3Ru2

Alexandria ALEX

Alex-ID: agm034144098 · Space group: Immm (#71)

Basic Information

Formula
Sc6CoIr3Ru2
Alex-ID
agm034144098
Elements
4
Sites
12
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
197.55
ų
Cell a
7.8494
Å
Cell b
7.8494
Å
Cell c
7.8494
Å
α angle
146.44
°
β angle
131.77
°
γ angle
60.03
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sc6CoIr3Ru2
Sc
6.00 · 50.0%
Co
1.00 · 8.3%
Ir
3.00 · 25.0%
Ru
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.7972
eV/atom
Corrected total energy
-99.8139
eV
Raw total energy
-99.8139
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0140
eV
DOS at Fermi level
5.1219
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_208_spg12

Decomposition

Sc6CoIr3Ru2

Computed at

2024-12-20 10:28:57

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: agm034144098).

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 agm034144098
data_agm034144098
_cell_length_a     7.84937
_cell_length_b     7.84937
_cell_length_c     7.84937
_cell_angle_alpha  146.44423
_cell_angle_beta   131.77041
_cell_angle_gamma  60.03337
_cell_volume       197.54847
_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 0.58429 0.33376 0.25053 1.00000
  Sc2 Sc 0.91677 0.66624 0.25053 1.00000
  Sc3 Sc 0.41571 0.66624 0.74947 1.00000
  Sc4 Sc 0.24895 0.00000 0.24895 1.00000
  Sc5 Sc 0.75105 0.00000 0.75105 1.00000
  Sc6 Sc 0.08323 0.33376 0.74947 1.00000
  Co1 Co 0.00000 0.50000 0.50000 1.00000
  Ir1 Ir 0.50000 0.50000 0.00000 1.00000
  Ir2 Ir 0.83394 0.83394 0.00000 1.00000
  Ir3 Ir 0.16606 0.16606 0.00000 1.00000
  Ru1 Ru 0.33367 0.83367 0.50000 1.00000
  Ru2 Ru 0.66633 0.16633 0.50000 1.00000
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