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Zr3AuN

Alexandria ALEX

Alex-ID: agm003109751 · Space group: C2/m (#12)

Basic Information

Formula
Zr3AuN
Alex-ID
agm003109751
Elements
3
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
179.46
ų
Cell a
15.7523
Å
Cell b
5.7566
Å
Cell c
5.7566
Å
α angle
132.96
°
β angle
144.04
°
γ angle
35.96
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zr3AuN
Au
2.00 · 20.0%
Zr
6.00 · 60.0%
N
2.00 · 20.0%

Energy & Stability

Energy above hull
0.0784
eV/atom
Formation energy
-1.0119
eV/atom
Corrected total energy
-83.8671
eV
Raw total energy
-83.8671
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0179
eV
DOS at Fermi level
5.6746
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_1197_spg12

Decomposition

Zr3AuN

Computed at

2016-02-16 06:11:38

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: agm003109751).

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 agm003109751
data_agm003109751
_cell_length_a     15.75233
_cell_length_b     5.75661
_cell_length_c     5.75661
_cell_angle_alpha  132.96005
_cell_angle_beta   144.04168
_cell_angle_gamma  35.95832
_cell_volume       179.46474
_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
  Au1 Au 0.57061 0.03781 0.96219 1.00000
  Au2 Au 0.42939 0.96219 0.03781 1.00000
  Zr1 Zr 0.80406 0.30737 0.69263 1.00000
  Zr2 Zr 0.19594 0.69263 0.30737 1.00000
  Zr3 Zr 0.93263 0.42584 0.57416 1.00000
  Zr4 Zr 0.06737 0.57416 0.42584 1.00000
  Zr5 Zr 0.34013 0.80273 0.19727 1.00000
  Zr6 Zr 0.65987 0.19727 0.80273 1.00000
  N1 N 0.92199 0.95835 0.04165 1.00000
  N2 N 0.07801 0.04165 0.95835 1.00000
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