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CdGa(H4Ru)2

Alexandria ALEX

Alex-ID: agm007477678 · Space group: P1 (#1)

Basic Information

Formula
CdGa(H4Ru)2
Alex-ID
agm007477678
Elements
4
Sites
12
Space group
P1 (#1)
Crystal system
triclinic
Volume
107.17
ų
Cell a
4.6518
Å
Cell b
4.8051
Å
Cell c
6.1645
Å
α angle
91.68
°
β angle
89.70
°
γ angle
51.12
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CdGa(H4Ru)2
Cd
1.00 · 8.3%
Ga
1.00 · 8.3%
H
8.00 · 66.7%
Ru
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0468
eV/atom
Formation energy
-0.0412
eV/atom
Corrected total energy
-48.9166
eV
Raw total energy
-48.9166
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D8_38_spg12

Decomposition

CdH4 GaH3Ru CdH6Ru Ru

Computed at

2025-05-28 05:01:55

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: agm007477678).

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 agm007477678
data_agm007477678
_cell_length_a     4.65176
_cell_length_b     4.80513
_cell_length_c     6.16453
_cell_angle_alpha  91.67667
_cell_angle_beta   89.69597
_cell_angle_gamma  51.12177
_cell_volume       107.17251
_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 0.75255 0.69847 0.59752 1.00000
  Ga1 Ga 0.01068 0.96258 0.06168 1.00000
  H1 H 0.79277 0.37361 0.31443 1.00000
  H2 H 0.68354 0.47265 0.88173 1.00000
  H3 H 0.31662 0.59711 0.63483 1.00000
  H4 H 0.20017 0.32858 0.08385 1.00000
  H5 H 0.24064 0.19434 0.68395 1.00000
  H6 H 0.80447 0.86147 0.30036 1.00000
  H7 H 0.75725 0.14477 0.67479 1.00000
  H8 H 0.33396 0.85685 0.29241 1.00000
  Ru1 Ru 0.40265 0.35725 0.84225 1.00000
  Ru2 Ru 0.70471 0.65231 0.13221 1.00000
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