Navigation

HEAS Data Platform · Materials Science Database

U(CuAu)6

Alexandria ALEX

Alex-ID: agm024105970 · Space group: Immm (#71)

Alexandria Database API

Basic Information

Formula
U(CuAu)6
Alex-ID
agm024105970
Elements
3
Sites
13
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
211.18
ų
Cell a
6.8884
Å
Cell b
6.8884
Å
Cell c
6.8884
Å
α angle
135.78
°
β angle
98.21
°
γ angle
98.07
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
U(CuAu)6
U
1.00 · 7.7%
Cu
6.00 · 46.2%
Au
6.00 · 46.2%

Energy & Stability

Energy above hull
0.0254
eV/atom
Formation energy
-0.0567
eV/atom
Corrected total energy
-56.6494
eV
Raw total energy
-56.6494
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0025
eV
DOS at Fermi level
11.7637
Total magnetisation
2.4717
μB

Additional Information

Prototype ID

AB6C6_7_spg71

Decomposition

Cu2Au5 UAu2 Cu

Computed at

2025-01-14 12:00:23

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: agm024105970).

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 agm024105970
data_agm024105970
_cell_length_a     6.88837
_cell_length_b     6.88837
_cell_length_c     6.88837
_cell_angle_alpha  135.78380
_cell_angle_beta   98.21171
_cell_angle_gamma  98.07420
_cell_volume       211.17580
_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 0.50000 0.00000 0.50000 1.00000
  Cu1 Cu 0.50000 0.00000 0.00000 1.00000
  Cu2 Cu 0.50000 0.50000 0.50000 1.00000
  Cu3 Cu 0.00000 0.50000 0.00000 1.00000
  Cu4 Cu 0.00000 0.00000 0.50000 1.00000
  Cu5 Cu 0.73472 0.73472 0.00000 1.00000
  Cu6 Cu 0.26528 0.26528 0.00000 1.00000
  Au1 Au 0.15773 0.00000 0.15773 1.00000
  Au2 Au 0.84227 0.00000 0.84227 1.00000
  Au3 Au 0.16464 0.66464 0.50000 1.00000
  Au4 Au 0.83536 0.33536 0.50000 1.00000
  Au5 Au 0.68738 0.50000 0.18738 1.00000
  Au6 Au 0.31262 0.50000 0.81262 1.00000
Get direct link