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Na3Li(CdH3)2

Alexandria ALEX

Alex-ID: agm093962815 · Space group: C2/m (#12)

Basic Information

Formula
Na3Li(CdH3)2
Alex-ID
agm093962815
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
160.65
ų
Cell a
5.6492
Å
Cell b
5.6492
Å
Cell c
6.3820
Å
α angle
72.90
°
β angle
107.10
°
γ angle
68.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na3Li(CdH3)2
Na
3.00 · 25.0%
Li
1.00 · 8.3%
Cd
2.00 · 16.7%
H
6.00 · 50.0%

Energy & Stability

Energy above hull
0.2356
eV/atom
Formation energy
0.0098
eV/atom
Corrected total energy
-27.0391
eV
Raw total energy
-27.0391
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1261
eV
DOS at Fermi level
2.2649
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_42_spg12

Decomposition

Na2Cd11 NaH7 NaH LiH

Computed at

2025-06-11 20:19:37

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: agm093962815).

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 agm093962815
data_agm093962815
_cell_length_a     5.64921
_cell_length_b     5.64921
_cell_length_c     6.38202
_cell_angle_alpha  72.90063
_cell_angle_beta   107.09937
_cell_angle_gamma  68.00990
_cell_volume       160.64898
_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
  Na1 Na 0.83542 0.83542 0.00000 1.00000
  Na2 Na 0.16458 0.16458 0.00000 1.00000
  Na3 Na 0.50000 0.50000 0.00000 1.00000
  Li1 Li 0.00000 0.00000 0.50000 1.00000
  Cd1 Cd 0.69121 0.69121 0.50000 1.00000
  Cd2 Cd 0.30879 0.30879 0.50000 1.00000
  H1 H 0.68255 0.01793 0.23906 1.00000
  H2 H 0.31745 0.98207 0.76094 1.00000
  H3 H 0.01793 0.68255 0.76094 1.00000
  H4 H 0.98207 0.31745 0.23906 1.00000
  H5 H 0.32949 0.67051 0.27414 1.00000
  H6 H 0.67051 0.32949 0.72586 1.00000
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