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InCu2H4Ru

Alexandria ALEX

Alex-ID: agm007493659 · Space group: Cm (#8)

Basic Information

Formula
InCu2H4Ru
Alex-ID
agm007493659
Elements
4
Sites
8
Space group
Cm (#8)
Crystal system
monoclinic
Volume
78.27
ų
Cell a
3.5741
Å
Cell b
4.8821
Å
Cell c
5.3264
Å
α angle
96.92
°
β angle
109.38
°
γ angle
111.69
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
InCu2H4Ru
In
1.00 · 12.5%
Cu
2.00 · 25.0%
H
4.00 · 50.0%
Ru
1.00 · 12.5%

Energy & Stability

Energy above hull
0.0940
eV/atom
Formation energy
0.0456
eV/atom
Corrected total energy
-32.9593
eV
Raw total energy
-32.9593
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.5496
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_367_spg23

Decomposition

InH2Ru InH5Ru Cu

Computed at

2024-03-05 10:55:26.210421

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: agm007493659).

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 agm007493659
data_agm007493659
_cell_length_a     3.57408
_cell_length_b     4.88210
_cell_length_c     5.32635
_cell_angle_alpha  96.92292
_cell_angle_beta   109.38381
_cell_angle_gamma  111.68592
_cell_volume       78.26867
_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 0.76996 0.03737 0.04635 1.00000
  Cu1 Cu 0.45985 0.99204 0.47418 1.00000
  Cu2 Cu 0.29234 0.48505 0.65893 1.00000
  H1 H 0.33876 0.30625 0.91499 1.00000
  H2 H 0.92105 0.88146 0.50630 1.00000
  H3 H 0.12647 0.60082 0.19897 1.00000
  H4 H 0.69875 0.39342 0.56039 1.00000
  Ru1 Ru 0.61872 0.52949 0.25284 1.00000
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