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Zr2AlAu4

Alexandria ALEX

Alex-ID: agm006014359 · Space group: C2/m (#12)

Basic Information

Formula
Zr2AlAu4
Alex-ID
agm006014359
Elements
3
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
131.68
ų
Cell a
5.1052
Å
Cell b
5.1052
Å
Cell c
6.7241
Å
α angle
83.25
°
β angle
83.25
°
γ angle
49.27
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zr2AlAu4
Au
4.00 · 57.1%
Al
1.00 · 14.3%
Zr
2.00 · 28.6%

Energy & Stability

Energy above hull
0.1154
eV/atom
Formation energy
-0.4504
eV/atom
Corrected total energy
-37.1040
eV
Raw total energy
-37.1040
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.4691
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_1449_spg12

Decomposition

ZrAlAu Zr3(AlAu2)4 ZrAu2

Computed at

2023-08-30 15:44:23

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: agm006014359).

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 agm006014359
data_agm006014359
_cell_length_a     5.10520
_cell_length_b     5.10520
_cell_length_c     6.72413
_cell_angle_alpha  83.25013
_cell_angle_beta   83.24934
_cell_angle_gamma  49.26572
_cell_volume       131.68084
_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 0.86084 0.86086 0.42517 1.00000
  Au2 Au 0.13916 0.13914 0.57483 1.00000
  Au3 Au 0.57687 0.57688 0.27046 1.00000
  Au4 Au 0.42313 0.42312 0.72954 1.00000
  Al1 Al 0.00000 0.00000 0.00000 1.00000
  Zr1 Zr 0.71167 0.71166 0.83863 1.00000
  Zr2 Zr 0.28833 0.28834 0.16137 1.00000
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