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InCu2H8Ru

Alexandria ALEX

Alex-ID: agm007739677 · Space group: P-1 (#2)

Basic Information

Formula
InCu2H8Ru
Alex-ID
agm007739677
Elements
4
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
118.20
ų
Cell a
4.5727
Å
Cell b
5.7122
Å
Cell c
5.3290
Å
α angle
114.94
°
β angle
108.79
°
γ angle
89.42
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
InCu2H8Ru
In
1.00 · 8.3%
Cu
2.00 · 16.7%
H
8.00 · 66.7%
Ru
1.00 · 8.3%

Energy & Stability

Energy above hull
0.1156
eV/atom
Formation energy
0.0723
eV/atom
Corrected total energy
-45.4156
eV
Raw total energy
-45.4156
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.0420
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D8_1348_spg2

Decomposition

CuH4 InH5Ru Cu

Computed at

2024-02-08 08:04:11

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: agm007739677).

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 agm007739677
data_agm007739677
_cell_length_a     4.57271
_cell_length_b     5.71219
_cell_length_c     5.32900
_cell_angle_alpha  114.94044
_cell_angle_beta   108.78791
_cell_angle_gamma  89.42349
_cell_volume       118.20018
_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 0.50000 1.00000
  Cu1 Cu 0.52041 0.28651 0.02272 1.00000
  Cu2 Cu 0.47959 0.71349 0.97728 1.00000
  H1 H 0.27864 0.88459 0.21368 1.00000
  H2 H 0.72230 0.72449 0.79897 1.00000
  H3 H 0.87422 0.25304 0.24601 1.00000
  H4 H 0.72136 0.11541 0.78632 1.00000
  H5 H 0.27770 0.27551 0.20103 1.00000
  H6 H 0.12578 0.74696 0.75399 1.00000
  H7 H 0.66607 0.60611 0.21666 1.00000
  H8 H 0.33393 0.39389 0.78334 1.00000
  Ru1 Ru 0.00000 0.00000 0.00000 1.00000
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