Navigation

HEAS Data Platform · Materials Science Database

Nb2Zn

Alexandria ALEX

Alex-ID: agm005541920 · Space group: P4_2/mnm (#136)

Alexandria Database API

Basic Information

Formula
Nb2Zn
Alex-ID
agm005541920
Elements
2
Sites
30
Space group
P4_2/mnm (#136)
Crystal system
tetragonal
Volume
506.62
ų
Cell a
5.2272
Å
Cell b
9.8448
Å
Cell c
9.8448
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nb2Zn
Nb
20.00 · 66.7%
Zn
10.00 · 33.3%

Energy & Stability

Energy above hull
0.0080
eV/atom
Formation energy
-0.0793
eV/atom
Corrected total energy
-216.5572
eV
Raw total energy
-216.5572
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
27.7789
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB2_326_spg136

Decomposition

Nb6Zn7 Nb

Computed at

2023-05-28 15:41:36.914918

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: agm005541920).

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 agm005541920
data_agm005541920
_cell_length_a     5.22716
_cell_length_b     9.84480
_cell_length_c     9.84480
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       506.61629
_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 0.50000 0.89871 0.10129 1.00000
  Nb2 Nb 0.50000 0.10129 0.89871 1.00000
  Nb3 Nb 0.00000 0.39871 0.39871 1.00000
  Nb4 Nb 0.00000 0.60129 0.60129 1.00000
  Nb5 Nb 0.50000 0.96357 0.36920 1.00000
  Nb6 Nb 0.50000 0.03643 0.63080 1.00000
  Nb7 Nb 0.00000 0.46357 0.13080 1.00000
  Nb8 Nb 0.00000 0.53643 0.86920 1.00000
  Nb9 Nb 0.50000 0.36920 0.96357 1.00000
  Nb10 Nb 0.50000 0.63080 0.03643 1.00000
  Nb11 Nb 0.00000 0.13080 0.46357 1.00000
  Nb12 Nb 0.00000 0.86920 0.53643 1.00000
  Nb13 Nb 0.24970 0.68378 0.31622 1.00000
  Nb14 Nb 0.24970 0.31622 0.68378 1.00000
  Nb15 Nb 0.74970 0.18378 0.18378 1.00000
  Nb16 Nb 0.74970 0.81622 0.81622 1.00000
  Nb17 Nb 0.75030 0.31622 0.68378 1.00000
  Nb18 Nb 0.75030 0.68378 0.31622 1.00000
  Nb19 Nb 0.25030 0.81622 0.81622 1.00000
  Nb20 Nb 0.25030 0.18378 0.18378 1.00000
  Zn1 Zn 0.50000 0.50000 0.50000 1.00000
  Zn2 Zn 0.00000 0.00000 0.00000 1.00000
  Zn3 Zn 0.50000 0.24443 0.43356 1.00000
  Zn4 Zn 0.50000 0.75557 0.56644 1.00000
  Zn5 Zn 0.00000 0.74443 0.06644 1.00000
  Zn6 Zn 0.00000 0.25557 0.93356 1.00000
  Zn7 Zn 0.50000 0.43356 0.24443 1.00000
  Zn8 Zn 0.50000 0.56644 0.75557 1.00000
  Zn9 Zn 0.00000 0.06644 0.74443 1.00000
  Zn10 Zn 0.00000 0.93356 0.25557 1.00000
Get direct link