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NaLi2(CdSb)2

Alexandria ALEX

Alex-ID: agm024591297 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
NaLi2(CdSb)2
Alex-ID
agm024591297
Elements
4
Sites
7
Space group
R-3m (#166)
Crystal system
trigonal
Volume
172.03
ų
Cell a
9.1450
Å
Cell b
9.1450
Å
Cell c
9.1450
Å
α angle
30.25
°
β angle
30.25
°
γ angle
30.25
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaLi2(CdSb)2
Na
1.00 · 14.3%
Li
2.00 · 28.6%
Cd
2.00 · 28.6%
Sb
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0527
eV/atom
Formation energy
-0.3527
eV/atom
Corrected total energy
-17.7075
eV
Raw total energy
-17.7075
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.0884
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D2_16_spg166

Decomposition

LiCd3 Li3Sb LiCdSb NaCdSb

Computed at

2025-06-24 16:16:56

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: agm024591297).

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 agm024591297
data_agm024591297
_cell_length_a     9.14504
_cell_length_b     9.14504
_cell_length_c     9.14504
_cell_angle_alpha  30.25364
_cell_angle_beta   30.25364
_cell_angle_gamma  30.25364
_cell_volume       172.03344
_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
  Li1 Li 0.85705 0.85705 0.85705 1.00000
  Li2 Li 0.14295 0.14295 0.14295 1.00000
  Cd1 Cd 0.44373 0.44373 0.44373 1.00000
  Cd2 Cd 0.55627 0.55627 0.55627 1.00000
  Sb1 Sb 0.25669 0.25669 0.25669 1.00000
  Sb2 Sb 0.74331 0.74331 0.74331 1.00000
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