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UZnAu2

Alexandria ALEX

Alex-ID: agm005774675 · Space group: P-1 (#2)

Basic Information

Formula
UZnAu2
Alex-ID
agm005774675
Elements
3
Sites
8
Space group
P-1 (#2)
Crystal system
triclinic
Volume
153.56
ų
Cell a
6.8448
Å
Cell b
4.9295
Å
Cell c
4.9061
Å
α angle
76.67
°
β angle
88.78
°
γ angle
106.75
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
UZnAu2
U
2.00 · 25.0%
Zn
2.00 · 25.0%
Au
4.00 · 50.0%

Energy & Stability

Energy above hull
0.1200
eV/atom
Formation energy
-0.1251
eV/atom
Corrected total energy
-39.2430
eV
Raw total energy
-39.2430
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
8.5602
Total magnetisation
4.8155
μB

Additional Information

Prototype ID

ABC2_3139_spg2

Decomposition

U2ZnAu3 ZnAu

Computed at

2023-07-13 18:55:39.709942

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: agm005774675).

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 agm005774675
data_agm005774675
_cell_length_a     6.84482
_cell_length_b     4.92948
_cell_length_c     4.90611
_cell_angle_alpha  76.66732
_cell_angle_beta   88.77576
_cell_angle_gamma  106.74524
_cell_volume       153.56042
_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 0.94205 0.26369 0.89867 1.00000
  U2 U 0.05795 0.73631 0.10133 1.00000
  Zn1 Zn 0.35827 0.74012 0.61816 1.00000
  Zn2 Zn 0.64173 0.25988 0.38184 1.00000
  Au1 Au 0.20360 0.22045 0.40869 1.00000
  Au2 Au 0.79640 0.77955 0.59131 1.00000
  Au3 Au 0.44172 0.24800 0.88100 1.00000
  Au4 Au 0.55828 0.75200 0.11900 1.00000
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