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AlCd(H4Ru)2

Alexandria ALEX

Alex-ID: agm007477651 · Space group: C2/m (#12)

Basic Information

Formula
AlCd(H4Ru)2
Alex-ID
agm007477651
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
111.51
ų
Cell a
4.4383
Å
Cell b
4.4398
Å
Cell c
6.3830
Å
α angle
94.48
°
β angle
94.16
°
γ angle
62.87
°

Composition

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

Energy & Stability

Energy above hull
0.0521
eV/atom
Formation energy
-0.0891
eV/atom
Corrected total energy
-50.2078
eV
Raw total energy
-50.2078
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.4869
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D8_204_spg12

Decomposition

AlH3Ru CdH6Ru CdH4 Ru

Computed at

2025-05-27 06:41:12

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: agm007477651).

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 agm007477651
data_agm007477651
_cell_length_a     4.43830
_cell_length_b     4.43984
_cell_length_c     6.38304
_cell_angle_alpha  94.47874
_cell_angle_beta   94.16086
_cell_angle_gamma  62.87362
_cell_volume       111.50587
_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
  Al1 Al 0.00000 0.00000 0.00000 1.00000
  Cd1 Cd 0.50000 0.50000 0.50000 1.00000
  H1 H 0.93170 0.34240 0.74131 1.00000
  H2 H 0.57242 0.57327 0.14034 1.00000
  H3 H 0.06830 0.65760 0.25869 1.00000
  H4 H 0.42758 0.42673 0.85966 1.00000
  H5 H 0.65263 0.06799 0.25727 1.00000
  H6 H 0.34737 0.93201 0.74273 1.00000
  H7 H 0.16097 0.16626 0.24870 1.00000
  H8 H 0.83903 0.83374 0.75130 1.00000
  Ru1 Ru 0.33872 0.34058 0.11308 1.00000
  Ru2 Ru 0.66128 0.65942 0.88692 1.00000
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