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U2AlZnAu6

Alexandria ALEX

Alex-ID: agm004932150 · Space group: P-1 (#2)

Basic Information

Formula
U2AlZnAu6
Alex-ID
agm004932150
Elements
4
Sites
10
Space group
P-1 (#2)
Crystal system
triclinic
Volume
205.80
ų
Cell a
6.7117
Å
Cell b
7.2557
Å
Cell c
4.8510
Å
α angle
69.11
°
β angle
90.69
°
γ angle
109.97
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
U2AlZnAu6
U
2.00 · 20.0%
Al
1.00 · 10.0%
Zn
1.00 · 10.0%
Au
6.00 · 60.0%

Energy & Stability

Energy above hull
0.1359
eV/atom
Formation energy
-0.1501
eV/atom
Corrected total energy
-48.7651
eV
Raw total energy
-48.7651
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0092
eV
DOS at Fermi level
11.9459
Total magnetisation
5.2365
μB

Additional Information

Prototype ID

ABC2D6_458_spg2

Decomposition

U2ZnAu3 U2(AlAu3)3 UAu2 ZnAu

Computed at

2022-07-17 21:15:16.002146

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: agm004932150).

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 agm004932150
data_agm004932150
_cell_length_a     6.71167
_cell_length_b     7.25567
_cell_length_c     4.85099
_cell_angle_alpha  69.10894
_cell_angle_beta   90.68651
_cell_angle_gamma  109.97017
_cell_volume       205.80291
_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
  U1 U 0.81051 0.33937 0.57920 1.00000
  U2 U 0.18949 0.66063 0.42079 1.00000
  Al1 Al 0.50000 0.50000 0.00000 1.00000
  Zn1 Zn 1.00000 1.00000 0.00000 1.00000
  Au1 Au 0.32862 0.27634 0.60679 1.00000
  Au2 Au 0.91036 0.66262 0.90596 1.00000
  Au3 Au 0.45240 0.87563 0.81336 1.00000
  Au4 Au 0.54760 0.12437 0.18664 1.00000
  Au5 Au 0.08964 0.33738 0.09405 1.00000
  Au6 Au 0.67138 0.72366 0.39321 1.00000
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