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U2InAu3

Alexandria ALEX

Alex-ID: agm017211255 · Space group: Imm2 (#44)

Alexandria Database API

Basic Information

Formula
U2InAu3
Alex-ID
agm017211255
Elements
3
Sites
6
Space group
Imm2 (#44)
Crystal system
orthorhombic
Volume
127.35
ų
Cell a
5.7890
Å
Cell b
5.7890
Å
Cell c
5.7890
Å
α angle
129.27
°
β angle
117.76
°
γ angle
84.34
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
U2InAu3
U
2.00 · 33.3%
In
1.00 · 16.7%
Au
3.00 · 50.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.2364
eV/atom
Corrected total energy
-36.5963
eV
Raw total energy
-36.5963
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0023
eV
DOS at Fermi level
8.4684
Total magnetisation
5.4319
μB

Additional Information

Prototype ID

AB2C3_734_spg44

Decomposition

U2InAu3

Computed at

2025-04-13 16:15:19

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: agm017211255).

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 agm017211255
data_agm017211255
_cell_length_a     5.78896
_cell_length_b     5.78896
_cell_length_c     5.78896
_cell_angle_alpha  129.26605
_cell_angle_beta   117.75985
_cell_angle_gamma  84.33633
_cell_volume       127.34956
_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 0.23138 0.50039 0.73099 1.00000
  U2 U 0.76940 0.50039 0.26901 1.00000
  In1 In 0.66234 0.16234 0.50000 1.00000
  Au1 Au 0.33699 0.83699 0.50000 1.00000
  Au2 Au 0.82943 0.82943 0.00000 1.00000
  Au3 Au 0.17060 0.17060 0.00000 1.00000
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