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LaCd(H3Ru)2

Alexandria ALEX

Alex-ID: agm007682811 · Space group: P-1 (#2)

Basic Information

Formula
LaCd(H3Ru)2
Alex-ID
agm007682811
Elements
4
Sites
10
Space group
P-1 (#2)
Crystal system
triclinic
Volume
117.10
ų
Cell a
4.7625
Å
Cell b
5.3347
Å
Cell c
5.5610
Å
α angle
81.18
°
β angle
57.44
°
γ angle
80.55
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaCd(H3Ru)2
La
1.00 · 10.0%
Cd
1.00 · 10.0%
H
6.00 · 60.0%
Ru
2.00 · 20.0%

Energy & Stability

Energy above hull
0.1896
eV/atom
Formation energy
-0.2161
eV/atom
Corrected total energy
-46.0021
eV
Raw total energy
-46.0021
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.6354
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_683_spg12

Decomposition

CdH4 LaH5Ru Ru Cd

Computed at

2024-03-05 18:52:52.623667

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: agm007682811).

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 agm007682811
data_agm007682811
_cell_length_a     4.76254
_cell_length_b     5.33467
_cell_length_c     5.56100
_cell_angle_alpha  81.18377
_cell_angle_beta   57.43882
_cell_angle_gamma  80.55198
_cell_volume       117.10440
_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
  La1 La 0.50000 0.50000 0.50000 1.00000
  Cd1 Cd 0.00000 0.00000 0.00000 1.00000
  H1 H 0.27882 0.54337 0.01416 1.00000
  H2 H 0.32028 0.91891 0.25871 1.00000
  H3 H 0.88771 0.66727 0.59186 1.00000
  H4 H 0.72118 0.45663 0.98584 1.00000
  H5 H 0.67972 0.08109 0.74129 1.00000
  H6 H 0.11229 0.33273 0.40814 1.00000
  Ru1 Ru 0.40732 0.23185 0.09318 1.00000
  Ru2 Ru 0.59268 0.76815 0.90682 1.00000
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