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CdH4RuRh

Alexandria ALEX

Alex-ID: agm007656739 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
CdH4RuRh
Alex-ID
agm007656739
Elements
4
Sites
14
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
126.16
ų
Cell a
5.1316
Å
Cell b
5.1316
Å
Cell c
6.1981
Å
α angle
71.94
°
β angle
71.94
°
γ angle
55.62
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CdH4RuRh
Cd
2.00 · 14.3%
H
8.00 · 57.1%
Ru
2.00 · 14.3%
Rh
2.00 · 14.3%

Energy & Stability

Energy above hull
0.1122
eV/atom
Formation energy
0.0212
eV/atom
Corrected total energy
-60.7224
eV
Raw total energy
-60.7224
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0043
eV
DOS at Fermi level
6.1672
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD4_544_spg12

Decomposition

CdH2Rh H8Ru3 Ru

Computed at

2024-03-05 11:34:38.284554

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: agm007656739).

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 agm007656739
data_agm007656739
_cell_length_a     5.13161
_cell_length_b     5.13161
_cell_length_c     6.19813
_cell_angle_alpha  71.94272
_cell_angle_beta   71.94272
_cell_angle_gamma  55.61507
_cell_volume       126.15605
_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 0.00155 0.00155 0.73710 1.00000
  Cd2 Cd 0.99845 0.99845 0.26290 1.00000
  H1 H 0.61797 0.61797 0.44005 1.00000
  H2 H 0.38203 0.38203 0.55995 1.00000
  H3 H 0.47365 0.86136 0.90048 1.00000
  H4 H 0.50803 0.50803 0.77729 1.00000
  H5 H 0.13864 0.52635 0.09952 1.00000
  H6 H 0.86136 0.47365 0.90048 1.00000
  H7 H 0.49197 0.49197 0.22271 1.00000
  H8 H 0.52635 0.13864 0.09952 1.00000
  Ru1 Ru 0.29463 0.29463 0.36204 1.00000
  Ru2 Ru 0.70537 0.70537 0.63796 1.00000
  Rh1 Rh 0.71075 0.71075 0.14387 1.00000
  Rh2 Rh 0.28925 0.28925 0.85613 1.00000
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