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CdAs(H3Ru)2

Alexandria ALEX

Alex-ID: agm007705904 · Space group: C2/c (#15)

Basic Information

Formula
CdAs(H3Ru)2
Alex-ID
agm007705904
Elements
4
Sites
20
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
204.70
ų
Cell a
6.5018
Å
Cell b
6.5018
Å
Cell c
5.7179
Å
α angle
67.49
°
β angle
67.49
°
γ angle
87.67
°

Composition

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

Energy & Stability

Energy above hull
0.1459
eV/atom
Formation energy
0.0529
eV/atom
Corrected total energy
-86.0686
eV
Raw total energy
-86.0686
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.8412
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_1155_spg15

Decomposition

CdH6Ru As2Ru Ru

Computed at

2024-03-05 13:47:26.292819

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: agm007705904).

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 agm007705904
data_agm007705904
_cell_length_a     6.50185
_cell_length_b     6.50185
_cell_length_c     5.71788
_cell_angle_alpha  67.49154
_cell_angle_beta   67.49154
_cell_angle_gamma  87.66504
_cell_volume       204.70223
_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 0.11276 0.88724 0.75000 1.00000
  Cd2 Cd 0.88724 0.11276 0.25000 1.00000
  As1 As 0.73820 0.26180 0.75000 1.00000
  As2 As 0.26180 0.73820 0.25000 1.00000
  H1 H 0.04715 0.47118 0.14256 1.00000
  H2 H 0.52882 0.95285 0.35744 1.00000
  H3 H 0.95285 0.52882 0.85744 1.00000
  H4 H 0.47118 0.04715 0.64256 1.00000
  H5 H 0.34347 0.29027 0.13222 1.00000
  H6 H 0.70973 0.65653 0.36778 1.00000
  H7 H 0.65653 0.70973 0.86778 1.00000
  H8 H 0.29027 0.34347 0.63222 1.00000
  H9 H 0.40414 0.36226 0.23936 1.00000
  H10 H 0.63774 0.59586 0.26064 1.00000
  H11 H 0.59586 0.63774 0.76064 1.00000
  H12 H 0.36226 0.40414 0.73936 1.00000
  Ru1 Ru 0.34728 0.12991 0.88627 1.00000
  Ru2 Ru 0.87009 0.65272 0.61373 1.00000
  Ru3 Ru 0.65272 0.87009 0.11373 1.00000
  Ru4 Ru 0.12991 0.34728 0.38627 1.00000
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