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Nb2ZnCu3

Alexandria ALEX

Alex-ID: agm005682827 · Space group: P6_3/mmc (#194)

Basic Information

Formula
Nb2ZnCu3
Alex-ID
agm005682827
Elements
3
Sites
12
Space group
P6_3/mmc (#194)
Crystal system
hexagonal
Volume
171.57
ų
Cell a
4.9887
Å
Cell b
4.9888
Å
Cell c
7.9602
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nb2ZnCu3
Nb
4.00 · 33.3%
Zn
2.00 · 16.7%
Cu
6.00 · 50.0%

Energy & Stability

Energy above hull
0.1054
eV/atom
Formation energy
0.0617
eV/atom
Corrected total energy
-67.0544
eV
Raw total energy
-67.0544
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0130
eV
DOS at Fermi level
15.3227
Total magnetisation
2.9569
μB

Additional Information

Prototype ID

AB2C3_9_spg194

Decomposition

Nb6Zn7 Nb Cu

Computed at

2023-08-17 14:59:30.278555

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: agm005682827).

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 agm005682827
data_agm005682827
_cell_length_a     4.98875
_cell_length_b     4.98875
_cell_length_c     7.96025
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       171.56979
_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 0.66667 0.33333 0.44055 1.00000
  Nb2 Nb 0.33333 0.66667 0.55945 1.00000
  Nb3 Nb 0.33333 0.66667 0.94055 1.00000
  Nb4 Nb 0.66667 0.33333 0.05945 1.00000
  Zn1 Zn 0.00000 0.00000 0.50000 1.00000
  Zn2 Zn 0.00000 0.00000 0.00000 1.00000
  Cu1 Cu 0.17065 0.34130 0.25000 1.00000
  Cu2 Cu 0.34130 0.17065 0.75000 1.00000
  Cu3 Cu 0.82935 0.65870 0.75000 1.00000
  Cu4 Cu 0.17065 0.82935 0.25000 1.00000
  Cu5 Cu 0.82935 0.17065 0.75000 1.00000
  Cu6 Cu 0.65870 0.82935 0.25000 1.00000
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