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NbZn6

Alexandria ALEX

Alex-ID: agm005405446 · Space group: Im-3m (#229)

Basic Information

Formula
NbZn6
Alex-ID
agm005405446
Elements
2
Sites
7
Space group
Im-3m (#229)
Crystal system
cubic
Volume
147.97
ų
Cell a
5.7712
Å
Cell b
5.7712
Å
Cell c
5.7712
Å
α angle
109.47
°
β angle
109.47
°
γ angle
109.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NbZn6
Nb
1.00 · 14.3%
Zn
6.00 · 85.7%

Energy & Stability

Energy above hull
0.9976
eV/atom
Formation energy
0.9112
eV/atom
Corrected total energy
-11.3606
eV
Raw total energy
-11.3606
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.9176
Total magnetisation
2.2998
μB

Additional Information

Prototype ID

AB6_105_spg229

Decomposition

NbZn3 Zn

Computed at

2022-12-15 20:09:14.192584

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: agm005405446).

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 agm005405446
data_agm005405446
_cell_length_a     5.77117
_cell_length_b     5.77117
_cell_length_c     5.77117
_cell_angle_alpha  109.47122
_cell_angle_beta   109.47122
_cell_angle_gamma  109.47122
_cell_volume       147.96853
_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 0.00000 0.00000 0.00000 1.00000
  Zn1 Zn 0.25000 0.75000 0.50000 1.00000
  Zn2 Zn 0.50000 0.75000 0.25000 1.00000
  Zn3 Zn 0.25000 0.50000 0.75000 1.00000
  Zn4 Zn 0.75000 0.25000 0.50000 1.00000
  Zn5 Zn 0.50000 0.25000 0.75000 1.00000
  Zn6 Zn 0.75000 0.50000 0.25000 1.00000
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