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Na3(CdSn)4

Alexandria ALEX

Alex-ID: agm005708610 · Space group: Immm (#71)

Basic Information

Formula
Na3(CdSn)4
Alex-ID
agm005708610
Elements
3
Sites
11
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
305.00
ų
Cell a
4.8157
Å
Cell b
9.3710
Å
Cell c
9.3710
Å
α angle
48.74
°
β angle
75.11
°
γ angle
75.11
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na3(CdSn)4
Na
3.00 · 27.3%
Cd
4.00 · 36.4%
Sn
4.00 · 36.4%

Energy & Stability

Energy above hull
0.0430
eV/atom
Formation energy
-0.1080
eV/atom
Corrected total energy
-24.8506
eV
Raw total energy
-24.8506
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.1013
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C4_1_spg71

Decomposition

NaCdSn Sn Cd

Computed at

2023-06-29 21:15:01.079479

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: agm005708610).

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 agm005708610
data_agm005708610
_cell_length_a     4.81570
_cell_length_b     9.37097
_cell_length_c     9.37097
_cell_angle_alpha  48.74350
_cell_angle_beta   75.11097
_cell_angle_gamma  75.11097
_cell_volume       305.00358
_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 0.87986 0.12014 0.12014 1.00000
  Na2 Na 0.12014 0.87986 0.87986 1.00000
  Na3 Na 0.00000 0.50000 0.50000 1.00000
  Cd1 Cd 0.66540 0.13683 0.53236 1.00000
  Cd2 Cd 0.33460 0.46763 0.86317 1.00000
  Cd3 Cd 0.33460 0.86317 0.46764 1.00000
  Cd4 Cd 0.66540 0.53237 0.13683 1.00000
  Sn1 Sn 0.77793 0.72207 0.72207 1.00000
  Sn2 Sn 0.22207 0.27793 0.27793 1.00000
  Sn3 Sn 0.50000 0.81627 0.18373 1.00000
  Sn4 Sn 0.50000 0.18373 0.81627 1.00000
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