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Na(Cd2In3)2

Alexandria ALEX

Alex-ID: agm003661592 · Space group: P-6m2 (#187)

Basic Information

Formula
Na(Cd2In3)2
Alex-ID
agm003661592
Elements
3
Sites
11
Space group
P-6m2 (#187)
Crystal system
hexagonal
Volume
302.03
ų
Cell a
4.6690
Å
Cell b
8.6426
Å
Cell c
8.6426
Å
α angle
120.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na(Cd2In3)2
Na
1.00 · 9.1%
Cd
4.00 · 36.4%
In
6.00 · 54.5%

Energy & Stability

Energy above hull
0.0678
eV/atom
Formation energy
0.0254
eV/atom
Corrected total energy
-21.3516
eV
Raw total energy
-21.3516
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.1309
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C6_3_spg187

Decomposition

CdIn6 Na2Cd11 NaCd2

Computed at

2022-04-08 11:51:52.926400

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: agm003661592).

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 agm003661592
data_agm003661592
_cell_length_a     4.66901
_cell_length_b     8.64259
_cell_length_c     8.64259
_cell_angle_alpha  120.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       302.02531
_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 0.50000 0.79844 0.59688 1.00000
  Cd2 Cd 0.50000 0.40312 0.20156 1.00000
  Cd3 Cd 0.50000 0.79844 0.20156 1.00000
  Cd4 Cd 0.00000 0.33333 0.66667 1.00000
  In1 In 0.00000 0.53202 0.06405 1.00000
  In2 In 0.50000 0.60863 0.80432 1.00000
  In3 In 0.00000 0.53202 0.46798 1.00000
  In4 In 0.00000 0.93595 0.46798 1.00000
  In5 In 0.50000 0.19569 0.80432 1.00000
  In6 In 0.50000 0.19569 0.39137 1.00000
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