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Cd(H2Ru)4

Alexandria ALEX

Alex-ID: agm097610751 · Space group: Cm (#8)

Basic Information

Formula
Cd(H2Ru)4
Alex-ID
agm097610751
Elements
3
Sites
13
Space group
Cm (#8)
Crystal system
monoclinic
Volume
126.59
ų
Cell a
4.8367
Å
Cell b
5.5151
Å
Cell c
5.4957
Å
α angle
120.12
°
β angle
87.10
°
γ angle
90.03
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cd(H2Ru)4
Cd
1.00 · 7.7%
H
8.00 · 61.5%
Ru
4.00 · 30.8%

Energy & Stability

Energy above hull
0.1237
eV/atom
Formation energy
0.0962
eV/atom
Corrected total energy
-62.6948
eV
Raw total energy
-62.6948
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0794
eV
DOS at Fermi level
5.7460
Total magnetisation
0.0002
μB

Additional Information

Prototype ID

AB4C8_84_spg12

Decomposition

CdH6Ru H8Ru3 Ru

Computed at

2025-06-16 01:38:04

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: agm097610751).

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 agm097610751
data_agm097610751
_cell_length_a     4.83673
_cell_length_b     5.51507
_cell_length_c     5.49568
_cell_angle_alpha  120.11634
_cell_angle_beta   87.10191
_cell_angle_gamma  90.03288
_cell_volume       126.59291
_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 0.53944 0.87700 0.13852 1.00000
  H1 H 0.20523 0.27533 0.37335 1.00000
  H2 H 0.21922 0.71762 0.81947 1.00000
  H3 H 0.22247 0.24461 0.87343 1.00000
  H4 H 0.80731 0.42005 0.73761 1.00000
  H5 H 0.20481 0.71401 0.37342 1.00000
  H6 H 0.64095 0.09323 0.57236 1.00000
  H7 H 0.82285 0.40738 0.19957 1.00000
  H8 H 0.80757 0.93280 0.73778 1.00000
  Ru1 Ru 0.03575 0.07858 0.04209 1.00000
  Ru2 Ru 0.98952 0.58107 0.54691 1.00000
  Ru3 Ru 0.03557 0.57888 0.04201 1.00000
  Ru4 Ru 0.96931 0.07943 0.54349 1.00000
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