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Na(Zn3Cu)3

Alexandria ALEX

Alex-ID: agm006017305 · Space group: C2/m (#12)

Basic Information

Formula
Na(Zn3Cu)3
Alex-ID
agm006017305
Elements
3
Sites
13
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
196.42
ų
Cell a
4.9765
Å
Cell b
6.8210
Å
Cell c
6.7466
Å
α angle
81.83
°
β angle
68.36
°
γ angle
67.33
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na(Zn3Cu)3
Na
1.00 · 7.7%
Zn
9.00 · 69.2%
Cu
3.00 · 23.1%

Energy & Stability

Energy above hull
0.0170
eV/atom
Formation energy
-0.0482
eV/atom
Corrected total energy
-25.9296
eV
Raw total energy
-25.9296
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0761
eV
DOS at Fermi level
3.3438
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C9_320_spg12

Decomposition

NaZn11 Zn8Cu5 NaZn2

Computed at

2023-08-10 04:13:46.341505

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: agm006017305).

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 agm006017305
data_agm006017305
_cell_length_a     4.97649
_cell_length_b     6.82098
_cell_length_c     6.74661
_cell_angle_alpha  81.82793
_cell_angle_beta   68.35751
_cell_angle_gamma  67.33050
_cell_volume       196.42067
_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 0.71661 0.78386 0.77904 1.00000
  Zn2 Zn 0.28339 0.21614 0.22096 1.00000
  Zn3 Zn 0.50435 0.21614 0.77904 1.00000
  Zn4 Zn 0.49565 0.78386 0.22096 1.00000
  Zn5 Zn 0.63953 0.34296 0.35241 1.00000
  Zn6 Zn 0.36047 0.65704 0.64759 1.00000
  Zn7 Zn 0.00806 0.65704 0.35241 1.00000
  Zn8 Zn 0.99194 0.34296 0.64759 1.00000
  Zn9 Zn 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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