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Na2Cd3In5

Alexandria ALEX

Alex-ID: agm005605258 · Space group: C2/c (#15)

Alexandria Database API

Basic Information

Formula
Na2Cd3In5
Alex-ID
agm005605258
Elements
3
Sites
20
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
521.79
ų
Cell a
6.6626
Å
Cell b
8.9629
Å
Cell c
8.9626
Å
α angle
100.29
°
β angle
94.96
°
γ angle
94.96
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na2Cd3In5
Na
4.00 · 20.0%
Cd
6.00 · 30.0%
In
10.00 · 50.0%

Energy & Stability

Energy above hull
0.0402
eV/atom
Formation energy
-0.0347
eV/atom
Corrected total energy
-39.2088
eV
Raw total energy
-39.2088
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0019
eV
DOS at Fermi level
10.1089
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C5_150_spg15

Decomposition

CdIn6 NaIn2 NaCd2

Computed at

2023-06-24 22:58:55.625564

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: agm005605258).

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 agm005605258
data_agm005605258
_cell_length_a     6.66264
_cell_length_b     8.96293
_cell_length_c     8.96261
_cell_angle_alpha  100.28729
_cell_angle_beta   94.96347
_cell_angle_gamma  94.96454
_cell_volume       521.79185
_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 0.86764 0.62094 0.12342 1.00000
  Na2 Na 0.36764 0.12343 0.62095 1.00000
  Na3 Na 0.13236 0.37906 0.87658 1.00000
  Na4 Na 0.63236 0.87657 0.37905 1.00000
  Cd1 Cd 0.62967 0.47832 0.76710 1.00000
  Cd2 Cd 0.12970 0.76715 0.47837 1.00000
  Cd3 Cd 0.37033 0.52168 0.23290 1.00000
  Cd4 Cd 0.87030 0.23285 0.52163 1.00000
  Cd5 Cd 0.24997 0.04640 0.95357 1.00000
  Cd6 Cd 0.75003 0.95360 0.04643 1.00000
  In1 In 0.62499 0.26473 0.97193 1.00000
  In2 In 0.12500 0.97196 0.26477 1.00000
  In3 In 0.37501 0.73527 0.02807 1.00000
  In4 In 0.87500 0.02804 0.73523 1.00000
  In5 In 0.99986 0.71355 0.79333 1.00000
  In6 In 0.00014 0.28645 0.20667 1.00000
  In7 In 0.75000 0.54199 0.45802 1.00000
  In8 In 0.25000 0.45801 0.54198 1.00000
  In9 In 0.50016 0.20661 0.28652 1.00000
  In10 In 0.49984 0.79339 0.71348 1.00000
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