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Na(Cd5Sn)2

Alexandria ALEX

Alex-ID: agm003385943 · Space group: Fmmm (#69)

Basic Information

Formula
Na(Cd5Sn)2
Alex-ID
agm003385943
Elements
3
Sites
13
Space group
Fmmm (#69)
Crystal system
orthorhombic
Volume
329.88
ų
Cell a
6.5151
Å
Cell b
7.8482
Å
Cell c
7.8037
Å
α angle
80.02
°
β angle
65.33
°
γ angle
65.48
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na(Cd5Sn)2
Na
1.00 · 7.7%
Cd
10.00 · 76.9%
Sn
2.00 · 15.4%

Energy & Stability

Energy above hull
0.0664
eV/atom
Formation energy
0.0238
eV/atom
Corrected total energy
-18.2507
eV
Raw total energy
-18.2507
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.4201
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C10_0_spg69

Decomposition

NaCdSn Sn Cd

Computed at

2022-02-12 11:51:06.770476

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: agm003385943).

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 agm003385943
data_agm003385943
_cell_length_a     6.51511
_cell_length_b     7.84815
_cell_length_c     7.80370
_cell_angle_alpha  80.02218
_cell_angle_beta   65.32709
_cell_angle_gamma  65.47609
_cell_volume       329.87778
_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
  Cd1 Cd 0.35163 0.65424 0.64251 1.00000
  Cd2 Cd 0.64837 0.34576 0.35749 1.00000
  Cd3 Cd 0.00587 0.34576 0.64251 1.00000
  Cd4 Cd 0.99413 0.65424 0.35749 1.00000
  Cd5 Cd 0.00000 0.00000 0.50000 1.00000
  Cd6 Cd 0.50000 0.00000 0.50000 1.00000
  Cd7 Cd 0.28617 0.20894 0.21872 1.00000
  Cd8 Cd 0.71383 0.79106 0.78128 1.00000
  Cd9 Cd 0.49511 0.79106 0.21872 1.00000
  Cd10 Cd 0.50489 0.20894 0.78128 1.00000
  Sn1 Sn 0.00000 0.50000 0.00000 1.00000
  Sn2 Sn 0.50000 0.50000 0.00000 1.00000
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