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Nb3(ZnCu2)2

Alexandria ALEX

Alex-ID: agm005671203 · Space group: Cccm (#66)

Basic Information

Formula
Nb3(ZnCu2)2
Alex-ID
agm005671203
Elements
3
Sites
18
Space group
Cccm (#66)
Crystal system
orthorhombic
Volume
261.52
ų
Cell a
5.3979
Å
Cell b
7.4861
Å
Cell c
7.4861
Å
α angle
59.83
°
β angle
90.01
°
γ angle
90.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nb3(ZnCu2)2
Nb
6.00 · 33.3%
Zn
4.00 · 22.2%
Cu
8.00 · 44.4%

Energy & Stability

Energy above hull
0.1186
eV/atom
Formation energy
0.0604
eV/atom
Corrected total energy
-97.7234
eV
Raw total energy
-97.7234
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
15.3208
Total magnetisation
0.0009
μB

Additional Information

Prototype ID

A2B3C4_520_spg66

Decomposition

Nb6Zn7 Nb Cu

Computed at

2023-06-30 19:49:24.405662

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: agm005671203).

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 agm005671203
data_agm005671203
_cell_length_a     5.39787
_cell_length_b     7.48606
_cell_length_c     7.48606
_cell_angle_alpha  59.82714
_cell_angle_beta   90.00899
_cell_angle_gamma  90.00900
_cell_volume       261.51744
_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
  Nb1 Nb 0.75001 0.16123 0.16129 1.00000
  Nb2 Nb 0.74999 0.83871 0.83877 1.00000
  Nb3 Nb 0.24999 0.83877 0.83871 1.00000
  Nb4 Nb 0.25001 0.16129 0.16123 1.00000
  Nb5 Nb 0.25000 0.49980 0.50020 1.00000
  Nb6 Nb 0.75000 0.50020 0.49980 1.00000
  Zn1 Zn 0.50013 0.16912 0.49645 1.00000
  Zn2 Zn 0.99987 0.50355 0.83088 1.00000
  Zn3 Zn 0.49987 0.83088 0.50355 1.00000
  Zn4 Zn 0.00013 0.49645 0.16912 1.00000
  Cu1 Cu 0.49988 0.83086 0.16820 1.00000
  Cu2 Cu 0.00012 0.83180 0.16914 1.00000
  Cu3 Cu 0.50012 0.16914 0.83180 1.00000
  Cu4 Cu 0.99988 0.16820 0.83086 1.00000
  Cu5 Cu 0.00026 0.16499 0.49988 1.00000
  Cu6 Cu 0.49974 0.50012 0.83501 1.00000
  Cu7 Cu 0.99974 0.83501 0.50012 1.00000
  Cu8 Cu 0.50026 0.49988 0.16499 1.00000
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