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Na(Cd3Cu)3

Alexandria ALEX

Alex-ID: agm006015207 · Space group: C2/m (#12)

Basic Information

Formula
Na(Cd3Cu)3
Alex-ID
agm006015207
Elements
3
Sites
13
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
263.50
ų
Cell a
5.4462
Å
Cell b
7.4323
Å
Cell c
7.4952
Å
α angle
82.45
°
β angle
68.70
°
γ angle
68.79
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na(Cd3Cu)3
Na
1.00 · 7.7%
Cd
9.00 · 69.2%
Cu
3.00 · 23.1%

Energy & Stability

Energy above hull
0.0503
eV/atom
Formation energy
0.0141
eV/atom
Corrected total energy
-21.9276
eV
Raw total energy
-21.9276
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0471
eV
DOS at Fermi level
4.5358
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C9_320_spg12

Decomposition

Na2Cd11 Cd Cu

Computed at

2023-08-10 04:25:18.834915

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: agm006015207).

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 agm006015207
data_agm006015207
_cell_length_a     5.44621
_cell_length_b     7.43229
_cell_length_c     7.49518
_cell_angle_alpha  82.44547
_cell_angle_beta   68.69615
_cell_angle_gamma  68.78538
_cell_volume       263.50160
_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 0.70165 0.78974 0.78002 1.00000
  Cd2 Cd 0.29835 0.21026 0.21998 1.00000
  Cd3 Cd 0.51832 0.21026 0.78002 1.00000
  Cd4 Cd 0.48168 0.78974 0.21998 1.00000
  Cd5 Cd 0.65843 0.33195 0.35155 1.00000
  Cd6 Cd 0.34157 0.66805 0.64845 1.00000
  Cd7 Cd 0.99003 0.66805 0.35155 1.00000
  Cd8 Cd 0.00997 0.33195 0.64845 1.00000
  Cd9 Cd 0.00000 0.50000 0.00000 1.00000
  Cu1 Cu 0.50000 0.50000 0.00000 1.00000
  Cu2 Cu 0.00000 0.00000 0.50000 1.00000
  Cu3 Cu 0.50000 0.00000 0.50000 1.00000
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