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Y3In3Ru2

Alexandria ALEX

Alex-ID: agm002192526 · Space group: C2/m (#12)

Basic Information

Formula
Y3In3Ru2
Alex-ID
agm002192526
Elements
3
Sites
8
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
191.32
ų
Cell a
4.6958
Å
Cell b
5.1277
Å
Cell c
8.3949
Å
α angle
99.30
°
β angle
106.20
°
γ angle
90.11
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y3In3Ru2
Y
3.00 · 37.5%
Ru
2.00 · 25.0%
In
3.00 · 37.5%

Energy & Stability

Energy above hull
0.0694
eV/atom
Formation energy
-0.3588
eV/atom
Corrected total energy
-49.1203
eV
Raw total energy
-49.1203
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0102
eV
DOS at Fermi level
3.6687
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C3_1_spg12

Decomposition

Y11In9Ru4 Y3(In2Ru)2 YRu2

Computed at

2018-06-01 12:37:57

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: agm002192526).

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 agm002192526
data_agm002192526
_cell_length_a     4.69583
_cell_length_b     5.12768
_cell_length_c     8.39489
_cell_angle_alpha  99.30214
_cell_angle_beta   106.19850
_cell_angle_gamma  90.11191
_cell_volume       191.32494
_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
  Y1 Y 0.83304 0.42270 0.66670 1.00000
  Y2 Y 0.16696 0.57730 0.33330 1.00000
  Y3 Y 0.00000 0.00000 0.00000 1.00000
  Ru1 Ru 0.78610 0.90754 0.57034 1.00000
  Ru2 Ru 0.21390 0.09246 0.42966 1.00000
  In1 In 0.37014 0.92205 0.73900 1.00000
  In2 In 0.50000 0.50000 0.00000 1.00000
  In3 In 0.62986 0.07795 0.26100 1.00000
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