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CdIn(H3Ru)2

Alexandria ALEX

Alex-ID: agm007707616 · Space group: C2/c (#15)

Basic Information

Formula
CdIn(H3Ru)2
Alex-ID
agm007707616
Elements
4
Sites
20
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
204.77
ų
Cell a
6.9005
Å
Cell b
6.9005
Å
Cell c
4.8366
Å
α angle
79.31
°
β angle
79.31
°
γ angle
110.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CdIn(H3Ru)2
Cd
2.00 · 10.0%
In
2.00 · 10.0%
H
12.00 · 60.0%
Ru
4.00 · 20.0%

Energy & Stability

Energy above hull
0.0900
eV/atom
Formation energy
0.0317
eV/atom
Corrected total energy
-82.7325
eV
Raw total energy
-82.7324
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0489
eV
DOS at Fermi level
6.1752
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_494_spg15

Decomposition

InH2Ru CdH4 Ru

Computed at

2024-02-10 17:02:32

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: agm007707616).

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 agm007707616
data_agm007707616
_cell_length_a     6.90049
_cell_length_b     6.90049
_cell_length_c     4.83658
_cell_angle_alpha  79.31281
_cell_angle_beta   79.31281
_cell_angle_gamma  110.01118
_cell_volume       204.77208
_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
  Cd1 Cd 0.10965 0.89035 0.25000 1.00000
  Cd2 Cd 0.89035 0.10965 0.75000 1.00000
  In1 In 0.70016 0.29984 0.25000 1.00000
  In2 In 0.29984 0.70016 0.75000 1.00000
  H1 H 0.53821 0.90075 0.13961 1.00000
  H2 H 0.09925 0.46179 0.36039 1.00000
  H3 H 0.46179 0.09925 0.86039 1.00000
  H4 H 0.90075 0.53821 0.63961 1.00000
  H5 H 0.71471 0.70924 0.16463 1.00000
  H6 H 0.29076 0.28529 0.33537 1.00000
  H7 H 0.28529 0.29076 0.83537 1.00000
  H8 H 0.70924 0.71471 0.66463 1.00000
  H9 H 0.51099 0.65093 0.42619 1.00000
  H10 H 0.34907 0.48901 0.07381 1.00000
  H11 H 0.48901 0.34907 0.57381 1.00000
  H12 H 0.65093 0.51099 0.92619 1.00000
  Ru1 Ru 0.89509 0.69151 0.84946 1.00000
  Ru2 Ru 0.30849 0.10491 0.65054 1.00000
  Ru3 Ru 0.10491 0.30849 0.15054 1.00000
  Ru4 Ru 0.69151 0.89509 0.34946 1.00000
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