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ZrAlAu4

Alexandria ALEX

Alex-ID: agm068867904 · Space group: C2/m (#12)

Basic Information

Formula
ZrAlAu4
Alex-ID
agm068867904
Elements
3
Sites
6
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
108.68
ų
Cell a
5.0381
Å
Cell b
5.0381
Å
Cell c
6.9464
Å
α angle
70.70
°
β angle
109.30
°
γ angle
138.79
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ZrAlAu4
Zr
1.00 · 16.7%
Al
1.00 · 16.7%
Au
4.00 · 66.7%

Energy & Stability

Energy above hull
0.0088
eV/atom
Formation energy
-0.4544
eV/atom
Corrected total energy
-28.1295
eV
Raw total energy
-28.1295
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.3992
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_235_spg71

Decomposition

AlAu ZrAu3

Computed at

2025-04-16 12:32:34

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: agm068867904).

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 agm068867904
data_agm068867904
_cell_length_a     5.03812
_cell_length_b     5.03812
_cell_length_c     6.94638
_cell_angle_alpha  70.69978
_cell_angle_beta   109.30022
_cell_angle_gamma  138.78790
_cell_volume       108.68331
_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
  Zr1 Zr 0.00000 0.00000 0.50000 1.00000
  Al1 Al 0.00000 0.00000 0.00000 1.00000
  Au1 Au 0.65454 0.34546 0.84358 1.00000
  Au2 Au 0.66875 0.33125 0.32402 1.00000
  Au3 Au 0.34546 0.65454 0.15642 1.00000
  Au4 Au 0.33125 0.66875 0.67598 1.00000
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