Navigation

HEAS Data Platform · Materials Science Database

Na2CdSn6

Alexandria ALEX

Alex-ID: agm005752394 · Space group: C2/m (#12)

Basic Information

Formula
Na2CdSn6
Alex-ID
agm005752394
Elements
3
Sites
18
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
535.91
ų
Cell a
8.5544
Å
Cell b
6.3787
Å
Cell c
10.2974
Å
α angle
90.00
°
β angle
72.51
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na2CdSn6
Na
4.00 · 22.2%
Cd
2.00 · 11.1%
Sn
12.00 · 66.7%

Energy & Stability

Energy above hull
0.0864
eV/atom
Formation energy
-0.0288
eV/atom
Corrected total energy
-55.6766
eV
Raw total energy
-55.6766
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0065
eV
DOS at Fermi level
6.6014
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_567_spg12

Decomposition

Na2CdSn3 Sn

Computed at

2023-07-08 19:33:41.737377

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: agm005752394).

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 agm005752394
data_agm005752394
_cell_length_a     8.55437
_cell_length_b     6.37866
_cell_length_c     10.29736
_cell_angle_alpha  90.00000
_cell_angle_beta   72.51150
_cell_angle_gamma  90.00000
_cell_volume       535.90822
_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 0.91352 0.49980 0.69586 1.00000
  Na2 Na 0.58648 0.99980 0.80414 1.00000
  Na3 Na 0.41352 0.00020 0.19587 1.00000
  Na4 Na 0.08648 0.50020 0.30413 1.00000
  Cd1 Cd 0.50000 0.50000 0.00000 1.00000
  Cd2 Cd 0.00000 0.00000 0.50000 1.00000
  Sn1 Sn 0.94496 0.99994 0.22012 1.00000
  Sn2 Sn 0.69325 0.74994 0.48215 1.00000
  Sn3 Sn 0.80680 0.74998 0.01775 1.00000
  Sn4 Sn 0.69320 0.24998 0.48225 1.00000
  Sn5 Sn 0.80675 0.24994 0.01785 1.00000
  Sn6 Sn 0.55504 0.49994 0.27988 1.00000
  Sn7 Sn 0.05504 0.00006 0.77988 1.00000
  Sn8 Sn 0.30675 0.25006 0.51785 1.00000
  Sn9 Sn 0.19320 0.25002 0.98225 1.00000
  Sn10 Sn 0.30680 0.75002 0.51775 1.00000
  Sn11 Sn 0.19325 0.75006 0.98215 1.00000
  Sn12 Sn 0.44496 0.50006 0.72012 1.00000
Get direct link