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InCuH6Ru

Alexandria ALEX

Alex-ID: agm006880892 · Space group: C2 (#5)

Alexandria Database API

Basic Information

Formula
InCuH6Ru
Alex-ID
agm006880892
Elements
4
Sites
9
Space group
C2 (#5)
Crystal system
monoclinic
Volume
96.71
ų
Cell a
4.9383
Å
Cell b
4.9383
Å
Cell c
5.1161
Å
α angle
80.25
°
β angle
80.25
°
γ angle
123.83
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
InCuH6Ru
In
1.00 · 11.1%
Cu
1.00 · 11.1%
H
6.00 · 66.7%
Ru
1.00 · 11.1%

Energy & Stability

Energy above hull
0.0333
eV/atom
Formation energy
-0.0178
eV/atom
Corrected total energy
-35.8043
eV
Raw total energy
-35.8043
eV

Electronic Structure

Indirect band gap
0.7614
eV
Direct band gap
1.7027
eV
DOS at Fermi level
-0.0140
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD6_140_spg1

Decomposition

CuH4 InH5Ru Cu

Computed at

2024-01-27 23:56:09.118149

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: agm006880892).

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 agm006880892
data_agm006880892
_cell_length_a     4.93826
_cell_length_b     4.93826
_cell_length_c     5.11605
_cell_angle_alpha  80.25367
_cell_angle_beta   80.25367
_cell_angle_gamma  123.83066
_cell_volume       96.70579
_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 0.91242 0.08758 0.50000 1.00000
  Cu1 Cu 0.17917 0.82083 0.00000 1.00000
  H1 H 0.77379 0.76003 0.00716 1.00000
  H2 H 0.44882 0.83052 0.21419 1.00000
  H3 H 0.79750 0.37927 0.16783 1.00000
  H4 H 0.23997 0.22621 0.99284 1.00000
  H5 H 0.16948 0.55118 0.78581 1.00000
  H6 H 0.62073 0.20250 0.83217 1.00000
  Ru1 Ru 0.85969 0.14031 0.00000 1.00000
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