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U2InAu3

Alexandria ALEX

Alex-ID: agm019287773 · Space group: Fmmm (#69)

Basic Information

Formula
U2InAu3
Alex-ID
agm019287773
Elements
3
Sites
12
Space group
Fmmm (#69)
Crystal system
orthorhombic
Volume
254.96
ų
Cell a
9.9168
Å
Cell b
9.1014
Å
Cell c
5.7859
Å
α angle
80.18
°
β angle
64.73
°
γ angle
35.09
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
U2InAu3
U
4.00 · 33.3%
In
2.00 · 16.7%
Au
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0038
eV/atom
Formation energy
-0.2326
eV/atom
Corrected total energy
-73.1469
eV
Raw total energy
-73.1469
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0020
eV
DOS at Fermi level
19.3619
Total magnetisation
11.1593
μB

Additional Information

Prototype ID

AB2C3_452_spg2

Decomposition

U2InAu3

Computed at

2025-04-15 06:00:07

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: agm019287773).

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 agm019287773
data_agm019287773
_cell_length_a     9.91682
_cell_length_b     9.10136
_cell_length_c     5.78592
_cell_angle_alpha  80.17682
_cell_angle_beta   64.73116
_cell_angle_gamma  35.09202
_cell_volume       254.95559
_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 0.25000 0.25000 0.25000 1.00000
  U2 U 0.22825 0.77175 0.77175 1.00000
  U3 U 0.75000 0.75000 0.75000 1.00000
  U4 U 0.77175 0.22825 0.22825 1.00000
  In1 In 0.66499 0.66499 0.33501 1.00000
  In2 In 0.33501 0.33501 0.66499 1.00000
  Au1 Au 0.82932 0.33656 0.66344 1.00000
  Au2 Au 0.66344 0.17068 0.82932 1.00000
  Au3 Au 0.17068 0.66344 0.33656 1.00000
  Au4 Au 0.33656 0.82932 0.17068 1.00000
  Au5 Au 0.16745 0.16745 0.83255 1.00000
  Au6 Au 0.83255 0.83255 0.16745 1.00000
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