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Na(ZnCd5)2

Alexandria ALEX

Alex-ID: agm003385965 · Space group: Fmmm (#69)

Basic Information

Formula
Na(ZnCd5)2
Alex-ID
agm003385965
Elements
3
Sites
13
Space group
Fmmm (#69)
Crystal system
orthorhombic
Volume
290.51
ų
Cell a
5.8024
Å
Cell b
7.6778
Å
Cell c
7.6173
Å
α angle
81.73
°
β angle
67.61
°
γ angle
67.80
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na(ZnCd5)2
Na
1.00 · 7.7%
Zn
2.00 · 15.4%
Cd
10.00 · 76.9%

Energy & Stability

Energy above hull
0.0409
eV/atom
Formation energy
0.0035
eV/atom
Corrected total energy
-13.0655
eV
Raw total energy
-13.0655
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.4565
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C10_0_spg69

Decomposition

Na2Cd11 NaZn11 Cd

Computed at

2022-02-12 11:50:50.516784

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: agm003385965).

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 agm003385965
data_agm003385965
_cell_length_a     5.80245
_cell_length_b     7.67777
_cell_length_c     7.61728
_cell_angle_alpha  81.72514
_cell_angle_beta   67.61218
_cell_angle_gamma  67.79800
_cell_volume       290.50706
_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
  Zn1 Zn 0.00000 0.50000 0.00000 1.00000
  Zn2 Zn 0.50000 0.50000 0.00000 1.00000
  Cd1 Cd 0.34695 0.64384 0.66225 1.00000
  Cd2 Cd 0.65305 0.35616 0.33775 1.00000
  Cd3 Cd 0.99080 0.35616 0.66225 1.00000
  Cd4 Cd 0.00920 0.64384 0.33775 1.00000
  Cd5 Cd 0.00000 0.00000 0.50000 1.00000
  Cd6 Cd 0.50000 0.00000 0.50000 1.00000
  Cd7 Cd 0.28379 0.22339 0.20903 1.00000
  Cd8 Cd 0.71621 0.77661 0.79097 1.00000
  Cd9 Cd 0.50718 0.77661 0.20903 1.00000
  Cd10 Cd 0.49282 0.22339 0.79097 1.00000
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