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Na2Zn4Cu

Alexandria ALEX

Alex-ID: agm096207370 · Space group: Pmmm (#47)

Basic Information

Formula
Na2Zn4Cu
Alex-ID
agm096207370
Elements
3
Sites
7
Space group
Pmmm (#47)
Crystal system
orthorhombic
Volume
169.80
ų
Cell a
4.3787
Å
Cell b
5.3012
Å
Cell c
7.3152
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na2Zn4Cu
Na
2.00 · 28.6%
Zn
4.00 · 57.1%
Cu
1.00 · 14.3%

Energy & Stability

Energy above hull
0.1645
eV/atom
Formation energy
0.1092
eV/atom
Corrected total energy
-11.1467
eV
Raw total energy
-11.1467
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.7583
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_111_spg111

Decomposition

Zn8Cu5 Na NaZn2

Computed at

2025-04-10 22:11:22

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: agm096207370).

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 agm096207370
data_agm096207370
_cell_length_a     4.37866
_cell_length_b     5.30116
_cell_length_c     7.31524
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       169.80148
_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 0.50000 1.00000
  Na2 Na 0.50000 0.00000 0.00000 1.00000
  Zn1 Zn 0.50000 0.50000 0.67315 1.00000
  Zn2 Zn 0.00000 0.50000 0.16383 1.00000
  Zn3 Zn 0.00000 0.50000 0.83617 1.00000
  Zn4 Zn 0.50000 0.50000 0.32685 1.00000
  Cu1 Cu 0.00000 0.50000 0.50000 1.00000
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