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InRu2

Alexandria ALEX

Alex-ID: agm005504596 · Space group: P-62m (#189)

Basic Information

Formula
InRu2
Alex-ID
agm005504596
Elements
2
Sites
9
Space group
P-62m (#189)
Crystal system
hexagonal
Volume
145.14
ų
Cell a
7.6695
Å
Cell b
7.6695
Å
Cell c
2.8493
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
InRu2
In
3.00 · 33.3%
Ru
6.00 · 66.7%

Energy & Stability

Energy above hull
0.4583
eV/atom
Formation energy
0.4027
eV/atom
Corrected total energy
-60.3401
eV
Raw total energy
-60.3401
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
12.1298
Total magnetisation
3.4745
μB

Additional Information

Prototype ID

AB2_46_spg189

Decomposition

In3Ru Ru

Computed at

2023-03-19 14:51:42.920669

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: agm005504596).

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 agm005504596
data_agm005504596
_cell_length_a     7.66952
_cell_length_b     7.66952
_cell_length_c     2.84927
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       145.14489
_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
  In1 In 0.33333 0.66667 0.00000 1.00000
  In2 In 0.66667 0.33333 0.00000 1.00000
  In3 In 0.00000 0.00000 0.50000 1.00000
  Ru1 Ru 0.30828 0.00000 0.00000 1.00000
  Ru2 Ru 0.00000 0.30828 0.00000 1.00000
  Ru3 Ru 0.69172 0.69172 0.00000 1.00000
  Ru4 Ru 0.64083 0.00000 0.50000 1.00000
  Ru5 Ru 0.00000 0.64083 0.50000 1.00000
  Ru6 Ru 0.35917 0.35917 0.50000 1.00000
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