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Na3Cd2Sn7

Alexandria ALEX

Alex-ID: agm024984110 · Space group: R-3m (#166)

Basic Information

Formula
Na3Cd2Sn7
Alex-ID
agm024984110
Elements
3
Sites
12
Space group
R-3m (#166)
Crystal system
trigonal
Volume
351.95
ų
Cell a
11.4505
Å
Cell b
11.4505
Å
Cell c
11.4505
Å
α angle
30.94
°
β angle
30.94
°
γ angle
30.94
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na3Cd2Sn7
Na
3.00 · 25.0%
Cd
2.00 · 16.7%
Sn
7.00 · 58.3%

Energy & Stability

Energy above hull
0.0614
eV/atom
Formation energy
-0.0712
eV/atom
Corrected total energy
-34.6782
eV
Raw total energy
-34.6782
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.6838
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C7_3_spg166

Decomposition

Na2CdSn3 NaCdSn Sn

Computed at

2025-05-17 03:15:33

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: agm024984110).

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 agm024984110
data_agm024984110
_cell_length_a     11.45045
_cell_length_b     11.45045
_cell_length_c     11.45045
_cell_angle_alpha  30.93655
_cell_angle_beta   30.93655
_cell_angle_gamma  30.93655
_cell_volume       351.95138
_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
  Na2 Na 0.14485 0.14485 0.14485 1.00000
  Na3 Na 0.85515 0.85515 0.85515 1.00000
  Cd1 Cd 0.33383 0.33383 0.33383 1.00000
  Cd2 Cd 0.66617 0.66617 0.66617 1.00000
  Sn1 Sn 0.50000 0.50000 0.50000 1.00000
  Sn2 Sn 0.08184 0.58236 0.58236 1.00000
  Sn3 Sn 0.58236 0.58236 0.08184 1.00000
  Sn4 Sn 0.58236 0.08184 0.58236 1.00000
  Sn5 Sn 0.91816 0.41764 0.41764 1.00000
  Sn6 Sn 0.41764 0.91816 0.41764 1.00000
  Sn7 Sn 0.41764 0.41764 0.91816 1.00000
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