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CdH6Ru2Au

Alexandria ALEX

Alex-ID: agm007704050 · Space group: C2/c (#15)

Basic Information

Formula
CdH6Ru2Au
Alex-ID
agm007704050
Elements
4
Sites
20
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
198.79
ų
Cell a
4.2097
Å
Cell b
7.1547
Å
Cell c
7.2268
Å
α angle
82.78
°
β angle
107.87
°
γ angle
106.16
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CdH6Ru2Au
Cd
2.00 · 10.0%
H
12.00 · 60.0%
Ru
4.00 · 20.0%
Au
2.00 · 10.0%

Energy & Stability

Energy above hull
0.1596
eV/atom
Formation energy
0.1151
eV/atom
Corrected total energy
-82.0792
eV
Raw total energy
-82.0792
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0137
eV
DOS at Fermi level
8.3687
Total magnetisation
0.0009
μB

Additional Information

Prototype ID

ABC2D6_483_spg15

Decomposition

CdH6Ru Cd2Au3 H6Au Ru

Computed at

2024-03-10 18:27:11.164352

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: agm007704050).

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 agm007704050
data_agm007704050
_cell_length_a     4.20974
_cell_length_b     7.15468
_cell_length_c     7.22685
_cell_angle_alpha  82.77884
_cell_angle_beta   107.86854
_cell_angle_gamma  106.15726
_cell_volume       198.79198
_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 0.85677 0.60674 0.60697 1.00000
  Cd2 Cd 0.14323 0.39326 0.39303 1.00000
  H1 H 0.23453 0.99525 0.51135 1.00000
  H2 H 0.77043 0.50827 0.99504 1.00000
  H3 H 0.76547 0.00475 0.48865 1.00000
  H4 H 0.22957 0.49173 0.00496 1.00000
  H5 H 0.70840 0.31190 0.79364 1.00000
  H6 H 0.89577 0.79414 0.31296 1.00000
  H7 H 0.29160 0.68810 0.20636 1.00000
  H8 H 0.10423 0.20586 0.68704 1.00000
  H9 H 0.76268 0.06577 0.82265 1.00000
  H10 H 0.62667 0.82304 0.06554 1.00000
  H11 H 0.23732 0.93423 0.17735 1.00000
  H12 H 0.37333 0.17696 0.93446 1.00000
  Ru1 Ru 0.38406 0.40360 0.82926 1.00000
  Ru2 Ru 0.34740 0.82933 0.40421 1.00000
  Ru3 Ru 0.61594 0.59640 0.17074 1.00000
  Ru4 Ru 0.65260 0.17067 0.59579 1.00000
  Au1 Au 0.43943 0.19056 0.19044 1.00000
  Au2 Au 0.56057 0.80944 0.80956 1.00000
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