Navigation

HEAS Data Platform · Materials Science Database

UAl3(H3Au)4

Alexandria ALEX

Alex-ID: agm006750396 · Space group: R32 (#155)

Basic Information

Formula
UAl3(H3Au)4
Alex-ID
agm006750396
Elements
4
Sites
20
Space group
R32 (#155)
Crystal system
trigonal
Volume
219.83
ų
Cell a
6.3878
Å
Cell b
6.3878
Å
Cell c
6.3878
Å
α angle
106.52
°
β angle
106.52
°
γ angle
106.52
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
UAl3(H3Au)4
U
1.00 · 5.0%
Al
3.00 · 15.0%
H
12.00 · 60.0%
Au
4.00 · 20.0%

Energy & Stability

Energy above hull
0.3894
eV/atom
Formation energy
0.1820
eV/atom
Corrected total energy
-70.8711
eV
Raw total energy
-70.8711
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.0508
Total magnetisation
3.3326
μB

Additional Information

Prototype ID

AB3C4D12_5_spg155

Decomposition

AlH9 AlAu U4H15 H6Au

Computed at

2024-01-27 08:24:01.293131

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: agm006750396).

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 agm006750396
data_agm006750396
_cell_length_a     6.38784
_cell_length_b     6.38784
_cell_length_c     6.38784
_cell_angle_alpha  106.52461
_cell_angle_beta   106.52461
_cell_angle_gamma  106.52461
_cell_volume       219.82853
_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 0.00000 0.00000 0.00000 1.00000
  Al1 Al 0.42738 0.57262 0.00000 1.00000
  Al2 Al 0.00000 0.42738 0.57262 1.00000
  Al3 Al 0.57262 0.00000 0.42738 1.00000
  H1 H 0.31362 0.50000 0.68638 1.00000
  H2 H 0.50000 0.91170 0.08830 1.00000
  H3 H 0.91170 0.08830 0.50000 1.00000
  H4 H 0.08830 0.50000 0.91170 1.00000
  H5 H 0.96955 0.32735 0.27065 1.00000
  H6 H 0.32735 0.27065 0.96955 1.00000
  H7 H 0.27065 0.96955 0.32735 1.00000
  H8 H 0.72935 0.67265 0.03045 1.00000
  H9 H 0.67265 0.03045 0.72935 1.00000
  H10 H 0.03045 0.72935 0.67265 1.00000
  H11 H 0.50000 0.68638 0.31362 1.00000
  H12 H 0.68638 0.31362 0.50000 1.00000
  Au1 Au 0.08408 0.91592 0.50000 1.00000
  Au2 Au 0.50000 0.08408 0.91592 1.00000
  Au3 Au 0.91592 0.50000 0.08408 1.00000
  Au4 Au 0.50000 0.50000 0.50000 1.00000
Get direct link