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U3(GaAu2)2

Alexandria ALEX

Alex-ID: agm005656544 · Space group: Cccm (#66)

Basic Information

Formula
U3(GaAu2)2
Alex-ID
agm005656544
Elements
3
Sites
18
Space group
Cccm (#66)
Crystal system
orthorhombic
Volume
361.63
ų
Cell a
8.4224
Å
Cell b
8.4224
Å
Cell c
5.8937
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.12
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
U3(GaAu2)2
U
6.00 · 33.3%
Ga
4.00 · 22.2%
Au
8.00 · 44.4%

Energy & Stability

Energy above hull
0.0113
eV/atom
Formation energy
-0.3034
eV/atom
Corrected total energy
-111.5271
eV
Raw total energy
-111.5271
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0049
eV
DOS at Fermi level
25.8244
Total magnetisation
17.0512
μB

Additional Information

Prototype ID

A2B3C4_520_spg66

Decomposition

U3(GaAu2)2

Computed at

2023-07-03 11:53:09.837644

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: agm005656544).

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 agm005656544
data_agm005656544
_cell_length_a     8.42241
_cell_length_b     8.42241
_cell_length_c     5.89367
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.11899
_cell_volume       361.63264
_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 0.83441 0.16559 0.25000 1.00000
  U2 U 0.16559 0.83441 0.25000 1.00000
  U3 U 0.16559 0.83441 0.75000 1.00000
  U4 U 0.83441 0.16559 0.75000 1.00000
  U5 U 0.50000 0.50000 0.75000 1.00000
  U6 U 0.50000 0.50000 0.25000 1.00000
  Ga1 Ga 0.83668 0.49933 0.50000 1.00000
  Ga2 Ga 0.49933 0.83668 0.00000 1.00000
  Ga3 Ga 0.16332 0.50067 0.50000 1.00000
  Ga4 Ga 0.50067 0.16332 0.00000 1.00000
  Au1 Au 0.16569 0.17338 0.50000 1.00000
  Au2 Au 0.17338 0.16569 0.00000 1.00000
  Au3 Au 0.83431 0.82662 0.50000 1.00000
  Au4 Au 0.82662 0.83431 0.00000 1.00000
  Au5 Au 0.82754 0.49470 0.00000 1.00000
  Au6 Au 0.49470 0.82754 0.50000 1.00000
  Au7 Au 0.17246 0.50530 0.00000 1.00000
  Au8 Au 0.50530 0.17246 0.50000 1.00000
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