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Na5Cd5In2

Alexandria ALEX

Alex-ID: agm005644819 · Space group: P-3m1 (#164)

Basic Information

Formula
Na5Cd5In2
Alex-ID
agm005644819
Elements
3
Sites
12
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
309.91
ų
Cell a
5.2339
Å
Cell b
5.2232
Å
Cell c
14.0861
Å
α angle
68.43
°
β angle
79.29
°
γ angle
59.93
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na5Cd5In2
Na
5.00 · 41.7%
Cd
5.00 · 41.7%
In
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0472
eV/atom
Formation energy
-0.0813
eV/atom
Corrected total energy
-17.7283
eV
Raw total energy
-17.7283
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.3051
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5C5_83_spg164

Decomposition

Na3CdIn2 NaCd2

Computed at

2023-06-19 05:05:55.269278

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: agm005644819).

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 agm005644819
data_agm005644819
_cell_length_a     5.23388
_cell_length_b     5.22317
_cell_length_c     14.08605
_cell_angle_alpha  68.42578
_cell_angle_beta   79.29314
_cell_angle_gamma  59.93220
_cell_volume       309.90991
_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 0.50000 0.50000 1.00000
  Na2 Na 0.66583 0.74487 0.92347 1.00000
  Na3 Na 0.33389 0.00203 0.33018 1.00000
  Na4 Na 0.66611 0.99797 0.66982 1.00000
  Na5 Na 0.33417 0.25513 0.07653 1.00000
  Cd1 Cd 0.66572 0.24027 0.42829 1.00000
  Cd2 Cd 0.99822 0.22983 0.77372 1.00000
  Cd3 Cd 0.00178 0.77017 0.22628 1.00000
  Cd4 Cd 0.33428 0.75973 0.57171 1.00000
  Cd5 Cd 0.00000 0.00000 0.00000 1.00000
  In1 In 0.33142 0.53163 0.80552 1.00000
  In2 In 0.66858 0.46837 0.19448 1.00000
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