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Na3(CdH3)2

Alexandria ALEX

Alex-ID: agm007264205 · Space group: C2/m (#12)

Basic Information

Formula
Na3(CdH3)2
Alex-ID
agm007264205
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
168.36
ų
Cell a
3.8337
Å
Cell b
5.8593
Å
Cell c
8.1666
Å
α angle
83.34
°
β angle
76.40
°
γ angle
70.92
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na3(CdH3)2
Na
3.00 · 27.3%
Cd
2.00 · 18.2%
H
6.00 · 54.5%

Energy & Stability

Energy above hull
0.1053
eV/atom
Formation energy
-0.0613
eV/atom
Corrected total energy
-25.9172
eV
Raw total energy
-25.9172
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
0.7671
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C6_644_spg2

Decomposition

Na2Cd11 NaH7 NaH

Computed at

2025-05-27 19:25:57

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: agm007264205).

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 agm007264205
data_agm007264205
_cell_length_a     3.83375
_cell_length_b     5.85935
_cell_length_c     8.16659
_cell_angle_alpha  83.33961
_cell_angle_beta   76.39955
_cell_angle_gamma  70.92367
_cell_volume       168.35934
_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 0.00000 0.00000 0.00000 1.00000
  Na2 Na 0.44025 0.78307 0.33838 1.00000
  Na3 Na 0.55975 0.21693 0.66162 1.00000
  Cd1 Cd 0.16708 0.36052 0.30674 1.00000
  Cd2 Cd 0.83292 0.63948 0.69326 1.00000
  H1 H 0.92622 0.33700 0.80789 1.00000
  H2 H 0.63318 0.89085 0.84164 1.00000
  H3 H 0.07378 0.66300 0.19211 1.00000
  H4 H 0.36682 0.10915 0.15836 1.00000
  H5 H 0.35129 0.68066 0.61601 1.00000
  H6 H 0.64871 0.31934 0.38399 1.00000
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