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Y6In2HRu

Alexandria ALEX

Alex-ID: agm007703686 · Space group: I4/m (#87)

Basic Information

Formula
Y6In2HRu
Alex-ID
agm007703686
Elements
4
Sites
10
Space group
I4/m (#87)
Crystal system
tetragonal
Volume
263.47
ų
Cell a
7.1584
Å
Cell b
7.1570
Å
Cell c
7.2237
Å
α angle
119.81
°
β angle
119.74
°
γ angle
89.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y6In2HRu
Y
6.00 · 60.0%
In
2.00 · 20.0%
H
1.00 · 10.0%
Ru
1.00 · 10.0%

Energy & Stability

Energy above hull
0.1704
eV/atom
Formation energy
-0.3040
eV/atom
Corrected total energy
-59.8732
eV
Raw total energy
-59.8732
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.6923
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_228_spg146

Decomposition

Y4InRu Y8In3Ru Y2InH2

Computed at

2024-07-02 11:26:03.855206

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: agm007703686).

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 agm007703686
data_agm007703686
_cell_length_a     7.15843
_cell_length_b     7.15700
_cell_length_c     7.22374
_cell_angle_alpha  119.81489
_cell_angle_beta   119.73854
_cell_angle_gamma  89.99337
_cell_volume       263.46660
_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 0.71606 0.23140 0.00278 1.00000
  Y2 Y 0.77036 0.71475 0.00044 1.00000
  Y3 Y 0.28394 0.76860 0.99722 1.00000
  Y4 Y 0.74263 0.74533 0.48835 1.00000
  Y5 Y 0.22964 0.28525 0.99956 1.00000
  Y6 Y 0.25737 0.25467 0.51165 1.00000
  In1 In 0.75072 0.24979 0.50011 1.00000
  In2 In 0.24928 0.75021 0.49989 1.00000
  H1 H 0.50000 0.50000 0.00000 1.00000
  Ru1 Ru 0.00000 0.00000 0.00000 1.00000
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