Navigation

HEAS Data Platform · Materials Science Database

NbZn2Au3

Alexandria ALEX

Alex-ID: agm017790636 · Space group: P-3m1 (#164)

Basic Information

Formula
NbZn2Au3
Alex-ID
agm017790636
Elements
3
Sites
12
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
204.38
ų
Cell a
4.5409
Å
Cell b
4.5409
Å
Cell c
11.4448
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NbZn2Au3
Nb
2.00 · 16.7%
Zn
4.00 · 33.3%
Au
6.00 · 50.0%

Energy & Stability

Energy above hull
0.1021
eV/atom
Formation energy
-0.0915
eV/atom
Corrected total energy
-46.0146
eV
Raw total energy
-46.0146
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.5198
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB2C3_4886_spg2

Decomposition

Zn2Au3 ZnAu Nb3Au2

Computed at

2025-04-14 14:48:05

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: agm017790636).

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 agm017790636
data_agm017790636
_cell_length_a     4.54092
_cell_length_b     4.54092
_cell_length_c     11.44483
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       204.37533
_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 0.33333 0.66667 0.66782 1.00000
  Nb2 Nb 0.66667 0.33333 0.33218 1.00000
  Zn1 Zn 0.00000 0.00000 0.50000 1.00000
  Zn2 Zn 0.33333 0.66667 0.17345 1.00000
  Zn3 Zn 0.66667 0.33333 0.82655 1.00000
  Zn4 Zn 0.00000 0.00000 0.00000 1.00000
  Au1 Au 0.33333 0.66667 0.42168 1.00000
  Au2 Au 0.66667 0.33333 0.07978 1.00000
  Au3 Au 0.00000 0.00000 0.76004 1.00000
  Au4 Au 0.00000 0.00000 0.23996 1.00000
  Au5 Au 0.33333 0.66667 0.92022 1.00000
  Au6 Au 0.66667 0.33333 0.57832 1.00000
Get direct link