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Na2Cd3In4Sn

Alexandria ALEX

Alex-ID: agm004523828 · Space group: P-4m2 (#115)

Basic Information

Formula
Na2Cd3In4Sn
Alex-ID
agm004523828
Elements
4
Sites
10
Space group
P-4m2 (#115)
Crystal system
tetragonal
Volume
278.54
ų
Cell a
4.5090
Å
Cell b
4.5090
Å
Cell c
13.7002
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na2Cd3In4Sn
Na
2.00 · 20.0%
Cd
3.00 · 30.0%
In
4.00 · 40.0%
Sn
1.00 · 10.0%

Energy & Stability

Energy above hull
0.0619
eV/atom
Formation energy
-0.0344
eV/atom
Corrected total energy
-20.8343
eV
Raw total energy
-20.8343
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0869
eV
DOS at Fermi level
2.3909
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D4_8_spg115

Decomposition

NaCd2 NaInSn CdIn6 NaCdSn

Computed at

2022-06-21 10:03:31.236003

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: agm004523828).

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 agm004523828
data_agm004523828
_cell_length_a     4.50900
_cell_length_b     4.50900
_cell_length_c     13.70019
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       278.53924
_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 0.50000 0.00000 0.22785 1.00000
  Na2 Na 0.00000 0.50000 0.77215 1.00000
  Cd1 Cd 0.00000 0.00000 0.50000 1.00000
  Cd2 Cd 0.50000 0.00000 0.85524 1.00000
  Cd3 Cd 0.00000 0.50000 0.14476 1.00000
  In1 In 0.50000 0.50000 0.00000 1.00000
  In2 In 0.00000 0.00000 0.00000 1.00000
  In3 In 0.50000 0.00000 0.64940 1.00000
  In4 In 0.00000 0.50000 0.35060 1.00000
  Sn1 Sn 0.50000 0.50000 0.50000 1.00000
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