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Na3(CdSb)2

Alexandria ALEX

Alex-ID: agm010053779 · Space group: C2/m (#12)

Basic Information

Formula
Na3(CdSb)2
Alex-ID
agm010053779
Elements
3
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
196.75
ų
Cell a
6.0987
Å
Cell b
6.0987
Å
Cell c
7.1511
Å
α angle
79.67
°
β angle
79.67
°
γ angle
48.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na3(CdSb)2
Na
3.00 · 42.9%
Cd
2.00 · 28.6%
Sb
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0922
eV/atom
Formation energy
-0.2486
eV/atom
Corrected total energy
-15.7892
eV
Raw total energy
-15.7892
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.8880
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C3_213_spg12

Decomposition

Na2Cd11 Na3Sb NaCdSb

Computed at

2024-05-14 15:45:02.417761

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: agm010053779).

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 agm010053779
data_agm010053779
_cell_length_a     6.09873
_cell_length_b     6.09873
_cell_length_c     7.15109
_cell_angle_alpha  79.66608
_cell_angle_beta   79.66608
_cell_angle_gamma  48.98347
_cell_volume       196.75056
_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 0.50000 0.50000 0.50000 1.00000
  Na2 Na 0.34733 0.34733 0.09363 1.00000
  Na3 Na 0.65267 0.65267 0.90637 1.00000
  Cd1 Cd 0.18597 0.18597 0.54336 1.00000
  Cd2 Cd 0.81403 0.81403 0.45664 1.00000
  Sb1 Sb 0.04703 0.04703 0.18336 1.00000
  Sb2 Sb 0.95297 0.95297 0.81664 1.00000
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