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In4Ru3

Alexandria ALEX

Alex-ID: agm005487517 · Space group: P6/mmm (#191)

Basic Information

Formula
In4Ru3
Alex-ID
agm005487517
Elements
2
Sites
7
Space group
P6/mmm (#191)
Crystal system
hexagonal
Volume
132.90
ų
Cell a
5.4367
Å
Cell b
5.4367
Å
Cell c
5.1920
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
In4Ru3
In
4.00 · 57.1%
Ru
3.00 · 42.9%

Energy & Stability

Energy above hull
0.3868
eV/atom
Formation energy
0.2913
eV/atom
Corrected total energy
-36.8669
eV
Raw total energy
-36.8669
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.7196
Total magnetisation
2.9695
μB

Additional Information

Prototype ID

A3B4_113_spg191

Decomposition

In3Ru Ru

Computed at

2023-03-18 01:21:00.347105

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: agm005487517).

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 agm005487517
data_agm005487517
_cell_length_a     5.43667
_cell_length_b     5.43667
_cell_length_c     5.19204
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       132.90298
_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 0.00000 0.24861 1.00000
  In2 In 0.00000 0.00000 0.75139 1.00000
  In3 In 0.66667 0.33333 0.50000 1.00000
  In4 In 0.33333 0.66667 0.50000 1.00000
  Ru1 Ru 0.00000 0.50000 0.00000 1.00000
  Ru2 Ru 0.50000 0.50000 0.00000 1.00000
  Ru3 Ru 0.50000 0.00000 0.00000 1.00000
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