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Zr4NbAu3

Alexandria ALEX

Alex-ID: agm005992591 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
Zr4NbAu3
Alex-ID
agm005992591
Elements
3
Sites
8
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
162.17
ų
Cell a
3.3634
Å
Cell b
3.3634
Å
Cell c
14.3355
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zr4NbAu3
Nb
1.00 · 12.5%
Au
3.00 · 37.5%
Zr
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0620
eV/atom
Formation energy
-0.3651
eV/atom
Corrected total energy
-57.0153
eV
Raw total energy
-57.0153
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.4746
Total magnetisation
0.0085
μB

Additional Information

Prototype ID

AB3C4_1146_spg123

Decomposition

Zr2Au Zr2Nb2Au ZrAu

Computed at

2023-10-09 09:48:35.431705

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: agm005992591).

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 agm005992591
data_agm005992591
_cell_length_a     3.36341
_cell_length_b     3.36341
_cell_length_c     14.33550
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       162.17087
_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 0.50000 0.00000 1.00000
  Au1 Au 0.50000 0.50000 0.24338 1.00000
  Au2 Au 0.50000 0.50000 0.50000 1.00000
  Au3 Au 0.50000 0.50000 0.75662 1.00000
  Zr1 Zr 0.00000 0.00000 0.88028 1.00000
  Zr2 Zr 0.00000 0.00000 0.11972 1.00000
  Zr3 Zr 0.00000 0.00000 0.37289 1.00000
  Zr4 Zr 0.00000 0.00000 0.62711 1.00000
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