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Na17Cd12

Alexandria ALEX

Alex-ID: agm007754251 · Space group: I-43m (#217)

Alexandria Database API

Basic Information

Formula
Na17Cd12
Alex-ID
agm007754251
Elements
2
Sites
29
Space group
I-43m (#217)
Crystal system
cubic
Volume
805.19
ų
Cell a
10.1509
Å
Cell b
10.1509
Å
Cell c
10.1509
Å
α angle
109.47
°
β angle
109.47
°
γ angle
109.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na17Cd12
Na
17.00 · 58.6%
Cd
12.00 · 41.4%

Energy & Stability

Energy above hull
0.0056
eV/atom
Formation energy
-0.0769
eV/atom
Corrected total energy
-35.7352
eV
Raw total energy
-35.7352
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
19.3689
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

A12B17_0_spg217

Decomposition

Na6Cd7 Na

Computed at

2025-01-05 18:29:05

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: agm007754251).

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 agm007754251
data_agm007754251
_cell_length_a     10.15093
_cell_length_b     10.15093
_cell_length_c     10.15093
_cell_angle_alpha  109.47122
_cell_angle_beta   109.47122
_cell_angle_gamma  109.47122
_cell_volume       805.18509
_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 0.40790 0.68665 1.00000
  Na2 Na 0.00000 0.68665 0.40790 1.00000
  Na3 Na 0.27876 0.59210 0.59210 1.00000
  Na4 Na 0.72124 0.31335 0.31335 1.00000
  Na5 Na 0.68665 0.40790 0.00000 1.00000
  Na6 Na 0.40790 0.68665 0.00000 1.00000
  Na7 Na 0.31335 0.31335 0.72124 1.00000
  Na8 Na 0.59210 0.59210 0.27876 1.00000
  Na9 Na 0.31335 0.72124 0.31335 1.00000
  Na10 Na 0.59210 0.27876 0.59210 1.00000
  Na11 Na 0.40790 0.00000 0.68665 1.00000
  Na12 Na 0.68665 0.00000 0.40790 1.00000
  Na13 Na 0.00000 0.65277 0.00000 1.00000
  Na14 Na 0.00000 0.00000 0.65277 1.00000
  Na15 Na 0.34723 0.34723 0.34723 1.00000
  Na16 Na 0.65277 0.00000 0.00000 1.00000
  Na17 Na 0.00000 0.00000 0.00000 1.00000
  Cd1 Cd 0.00000 0.36221 0.18404 1.00000
  Cd2 Cd 0.00000 0.18404 0.36221 1.00000
  Cd3 Cd 0.82184 0.63779 0.63779 1.00000
  Cd4 Cd 0.17816 0.81596 0.81596 1.00000
  Cd5 Cd 0.18404 0.36221 0.00000 1.00000
  Cd6 Cd 0.36221 0.18404 0.00000 1.00000
  Cd7 Cd 0.81596 0.81596 0.17816 1.00000
  Cd8 Cd 0.63779 0.63779 0.82184 1.00000
  Cd9 Cd 0.81596 0.17816 0.81596 1.00000
  Cd10 Cd 0.63779 0.82184 0.63779 1.00000
  Cd11 Cd 0.36221 0.00000 0.18404 1.00000
  Cd12 Cd 0.18404 0.00000 0.36221 1.00000
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