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U(H2Au)4

Alexandria ALEX

Alex-ID: agm007338761 · Space group: C2/m (#12)

Basic Information

Formula
U(H2Au)4
Alex-ID
agm007338761
Elements
3
Sites
13
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
137.47
ų
Cell a
6.4027
Å
Cell b
6.3639
Å
Cell c
3.6578
Å
α angle
73.36
°
β angle
74.36
°
γ angle
84.13
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
U(H2Au)4
U
1.00 · 7.7%
H
8.00 · 61.5%
Au
4.00 · 30.8%

Energy & Stability

Energy above hull
0.1629
eV/atom
Formation energy
0.0295
eV/atom
Corrected total energy
-49.9317
eV
Raw total energy
-49.9317
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0131
eV
DOS at Fermi level
6.3754
Total magnetisation
2.0033
μB

Additional Information

Prototype ID

AB4C8_194_spg8

Decomposition

U4H15 H6Au Au

Computed at

2024-02-09 00:06:31

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: agm007338761).

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 agm007338761
data_agm007338761
_cell_length_a     6.40272
_cell_length_b     6.36394
_cell_length_c     3.65784
_cell_angle_alpha  73.36366
_cell_angle_beta   74.36322
_cell_angle_gamma  84.13166
_cell_volume       137.46940
_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 0.50000 0.50000 0.50000 1.00000
  H1 H 0.44765 0.29817 0.12582 1.00000
  H2 H 0.21666 0.78577 0.49180 1.00000
  H3 H 0.77280 0.77839 0.23159 1.00000
  H4 H 0.70041 0.43555 0.93713 1.00000
  H5 H 0.29959 0.56445 0.06287 1.00000
  H6 H 0.22720 0.22161 0.76841 1.00000
  H7 H 0.78334 0.21423 0.50820 1.00000
  H8 H 0.55235 0.70183 0.87418 1.00000
  Au1 Au 0.03415 0.68214 0.14386 1.00000
  Au2 Au 0.96585 0.31786 0.85614 1.00000
  Au3 Au 0.68261 0.95810 0.68411 1.00000
  Au4 Au 0.31739 0.04190 0.31589 1.00000
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