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Li2Cd2H5

Alexandria ALEX

Alex-ID: agm007309399 · Space group: Ima2 (#46)

Basic Information

Formula
Li2Cd2H5
Alex-ID
agm007309399
Elements
3
Sites
18
Space group
Ima2 (#46)
Crystal system
orthorhombic
Volume
198.70
ų
Cell a
8.4407
Å
Cell b
8.4407
Å
Cell c
8.4407
Å
α angle
145.62
°
β angle
143.97
°
γ angle
50.65
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li2Cd2H5
Li
4.00 · 22.2%
Cd
4.00 · 22.2%
H
10.00 · 55.6%

Energy & Stability

Energy above hull
0.2230
eV/atom
Formation energy
-0.0137
eV/atom
Corrected total energy
-43.9939
eV
Raw total energy
-43.9939
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0924
eV
DOS at Fermi level
1.1306
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C5_198_spg46

Decomposition

CdH4 Cd LiH

Computed at

2024-02-08 23:54:39

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: agm007309399).

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 agm007309399
data_agm007309399
_cell_length_a     8.44073
_cell_length_b     8.44073
_cell_length_c     8.44073
_cell_angle_alpha  145.62322
_cell_angle_beta   143.97365
_cell_angle_gamma  50.64755
_cell_volume       198.69718
_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
  Li1 Li 0.70720 0.09614 0.54592 1.00000
  Li2 Li 0.44978 0.90386 0.61106 1.00000
  Li3 Li 0.20720 0.66128 0.61106 1.00000
  Li4 Li 0.94978 0.33872 0.54592 1.00000
  Cd1 Cd 0.03936 0.00000 0.03936 1.00000
  Cd2 Cd 0.53936 0.50000 0.03936 1.00000
  Cd3 Cd 0.25173 0.32297 0.07469 1.00000
  Cd4 Cd 0.75173 0.67703 0.92876 1.00000
  H1 H 0.72732 0.22546 0.08235 1.00000
  H2 H 0.85688 0.77454 0.50186 1.00000
  H3 H 0.22732 0.14498 0.50186 1.00000
  H4 H 0.35688 0.85502 0.08235 1.00000
  H5 H 0.05362 0.28533 0.10960 1.00000
  H6 H 0.82428 0.71467 0.76829 1.00000
  H7 H 0.55362 0.44402 0.76829 1.00000
  H8 H 0.32428 0.55598 0.10960 1.00000
  H9 H 0.42583 0.97412 0.89995 1.00000
  H10 H 0.92583 0.02588 0.45171 1.00000
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