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Th3U(InAu2)4

Alexandria ALEX

Alex-ID: agm045129680 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
Th3U(InAu2)4
Alex-ID
agm045129680
Elements
4
Sites
16
Space group
R-3m (#166)
Crystal system
trigonal
Volume
364.77
ų
Cell a
16.6145
Å
Cell b
16.6145
Å
Cell c
16.6145
Å
α angle
17.57
°
β angle
17.57
°
γ angle
17.57
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Th3U(InAu2)4
Th
3.00 · 18.8%
U
1.00 · 6.3%
In
4.00 · 25.0%
Au
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0020
eV/atom
Formation energy
-0.5315
eV/atom
Corrected total energy
-79.3564
eV
Raw total energy
-79.3564
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0109
eV
DOS at Fermi level
12.4487
Total magnetisation
2.1174
μB

Additional Information

Prototype ID

AB3C4D8_28_spg166

Decomposition

U2InAu3 UAu2 In2Au ThInAu2

Computed at

2025-02-07 08:38:32

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: agm045129680).

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 agm045129680
data_agm045129680
_cell_length_a     16.61453
_cell_length_b     16.61453
_cell_length_c     16.61453
_cell_angle_alpha  17.56984
_cell_angle_beta   17.56984
_cell_angle_gamma  17.56984
_cell_volume       364.76975
_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
  Th1 Th 0.75065 0.75065 0.75065 1.00000
  Th2 Th 0.00000 0.00000 0.00000 1.00000
  Th3 Th 0.24935 0.24935 0.24935 1.00000
  U1 U 0.50000 0.50000 0.50000 1.00000
  In1 In 0.62459 0.62459 0.62459 1.00000
  In2 In 0.37541 0.37541 0.37541 1.00000
  In3 In 0.87413 0.87413 0.87413 1.00000
  In4 In 0.12587 0.12587 0.12587 1.00000
  Au1 Au 0.93682 0.93682 0.93682 1.00000
  Au2 Au 0.68758 0.68758 0.68758 1.00000
  Au3 Au 0.18624 0.18624 0.18624 1.00000
  Au4 Au 0.43850 0.43850 0.43850 1.00000
  Au5 Au 0.56150 0.56150 0.56150 1.00000
  Au6 Au 0.31242 0.31242 0.31242 1.00000
  Au7 Au 0.81376 0.81376 0.81376 1.00000
  Au8 Au 0.06318 0.06318 0.06318 1.00000
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