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Na3(CdSn2)2

Alexandria ALEX

Alex-ID: agm005658472 · Space group: Cccm (#66)

Basic Information

Formula
Na3(CdSn2)2
Alex-ID
agm005658472
Elements
3
Sites
18
Space group
Cccm (#66)
Crystal system
orthorhombic
Volume
470.30
ų
Cell a
6.3682
Å
Cell b
9.2616
Å
Cell c
9.2616
Å
α angle
59.42
°
β angle
89.96
°
γ angle
89.96
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na3(CdSn2)2
Na
6.00 · 33.3%
Cd
4.00 · 22.2%
Sn
8.00 · 44.4%

Energy & Stability

Energy above hull
0.0601
eV/atom
Formation energy
-0.1167
eV/atom
Corrected total energy
-45.7317
eV
Raw total energy
-45.7317
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.5528
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_520_spg66

Decomposition

Na2CdSn3 NaCdSn

Computed at

2023-06-27 11:05:32.780174

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: agm005658472).

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 agm005658472
data_agm005658472
_cell_length_a     6.36819
_cell_length_b     9.26163
_cell_length_c     9.26163
_cell_angle_alpha  59.42476
_cell_angle_beta   89.96476
_cell_angle_gamma  89.96476
_cell_volume       470.29955
_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 0.75000 0.16726 0.16733 1.00000
  Na2 Na 0.75000 0.83267 0.83274 1.00000
  Na3 Na 0.25000 0.83274 0.83267 1.00000
  Na4 Na 0.25000 0.16733 0.16726 1.00000
  Na5 Na 0.25000 0.49999 0.50001 1.00000
  Na6 Na 0.75000 0.50001 0.49999 1.00000
  Cd1 Cd 0.50037 0.16149 0.50154 1.00000
  Cd2 Cd 0.99963 0.49846 0.83851 1.00000
  Cd3 Cd 0.49963 0.83851 0.49846 1.00000
  Cd4 Cd 0.00037 0.50154 0.16149 1.00000
  Sn1 Sn 0.49999 0.82589 0.16912 1.00000
  Sn2 Sn 0.00001 0.83088 0.17411 1.00000
  Sn3 Sn 0.50001 0.17411 0.83088 1.00000
  Sn4 Sn 0.99999 0.16912 0.82589 1.00000
  Sn5 Sn 0.00040 0.16754 0.49333 1.00000
  Sn6 Sn 0.49960 0.50667 0.83246 1.00000
  Sn7 Sn 0.99960 0.83246 0.50667 1.00000
  Sn8 Sn 0.50040 0.49333 0.16754 1.00000
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