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In2Ru

Alexandria ALEX

Alex-ID: agm005444983 · Space group: P4_2/mnm (#136)

Basic Information

Formula
In2Ru
Alex-ID
agm005444983
Elements
2
Sites
6
Space group
P4_2/mnm (#136)
Crystal system
tetragonal
Volume
146.98
ų
Cell a
3.0567
Å
Cell b
6.9330
Å
Cell c
6.9355
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
In2Ru
In
4.00 · 66.7%
Ru
2.00 · 33.3%

Energy & Stability

Energy above hull
0.3466
eV/atom
Formation energy
0.2352
eV/atom
Corrected total energy
-28.2189
eV
Raw total energy
-28.2189
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0175
eV
DOS at Fermi level
4.6206
Total magnetisation
0.9740
μB

Additional Information

Prototype ID

AB2_15_spg58

Decomposition

In3Ru Ru

Computed at

2023-03-21 19:21:32.107500

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: agm005444983).

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 agm005444983
data_agm005444983
_cell_length_a     3.05671
_cell_length_b     6.93300
_cell_length_c     6.93550
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       146.97826
_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 0.00000 0.27236 0.72809 1.00000
  In2 In 0.00000 0.72764 0.27191 1.00000
  In3 In 0.50000 0.77236 0.77191 1.00000
  In4 In 0.50000 0.22764 0.22809 1.00000
  Ru1 Ru 0.00000 0.00000 0.00000 1.00000
  Ru2 Ru 0.50000 0.50000 0.50000 1.00000
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