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Na2LiCd4

Alexandria ALEX

Alex-ID: agm006038136 · Space group: C2/m (#12)

Basic Information

Formula
Na2LiCd4
Alex-ID
agm006038136
Elements
3
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
158.15
ų
Cell a
4.9561
Å
Cell b
5.0497
Å
Cell c
9.6046
Å
α angle
55.16
°
β angle
90.00
°
γ angle
119.39
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na2LiCd4
Na
2.00 · 28.6%
Li
1.00 · 14.3%
Cd
4.00 · 57.1%

Energy & Stability

Energy above hull
0.0264
eV/atom
Formation energy
-0.1289
eV/atom
Corrected total energy
-9.1482
eV
Raw total energy
-9.1482
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.4486
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_564_spg166

Decomposition

Na6Cd7 LiCd NaCd2

Computed at

2023-10-13 19:20:23

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: agm006038136).

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 agm006038136
data_agm006038136
_cell_length_a     4.95609
_cell_length_b     5.04970
_cell_length_c     9.60462
_cell_angle_alpha  55.16386
_cell_angle_beta   90.00000
_cell_angle_gamma  119.38866
_cell_volume       158.14906
_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 0.72078 0.44155 0.92309 1.00000
  Na2 Na 0.27922 0.55845 0.07691 1.00000
  Li1 Li 0.00000 0.00000 0.50000 1.00000
  Cd1 Cd 0.83776 0.67552 0.23096 1.00000
  Cd2 Cd 0.16224 0.32448 0.76904 1.00000
  Cd3 Cd 0.58225 0.16450 0.63875 1.00000
  Cd4 Cd 0.41775 0.83550 0.36125 1.00000
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