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KU(H3Au)2

Alexandria ALEX

Alex-ID: agm007759434 · Space group: C2/c (#15)

Alexandria Database API

Basic Information

Formula
KU(H3Au)2
Alex-ID
agm007759434
Elements
4
Sites
20
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
270.47
ų
Cell a
6.6178
Å
Cell b
6.6178
Å
Cell c
6.6401
Å
α angle
78.00
°
β angle
78.00
°
γ angle
100.45
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KU(H3Au)2
K
2.00 · 10.0%
U
2.00 · 10.0%
H
12.00 · 60.0%
Au
4.00 · 20.0%

Energy & Stability

Energy above hull
0.1332
eV/atom
Formation energy
-0.1610
eV/atom
Corrected total energy
-79.9861
eV
Raw total energy
-79.9861
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0276
eV
DOS at Fermi level
7.6888
Total magnetisation
5.9228
μB

Additional Information

Prototype ID

ABC2D6_120_spg15

Decomposition

KH6Au U4H15 KAu5 KH2Au

Computed at

2024-02-08 19:04:31

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: agm007759434).

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 agm007759434
data_agm007759434
_cell_length_a     6.61779
_cell_length_b     6.61779
_cell_length_c     6.64006
_cell_angle_alpha  78.00286
_cell_angle_beta   78.00286
_cell_angle_gamma  100.44869
_cell_volume       270.46532
_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
  K1 K 0.16342 0.83658 0.75000 1.00000
  K2 K 0.83658 0.16342 0.25000 1.00000
  U1 U 0.57892 0.42108 0.75000 1.00000
  U2 U 0.42108 0.57892 0.25000 1.00000
  H1 H 0.58142 0.10108 0.64744 1.00000
  H2 H 0.89892 0.41858 0.85256 1.00000
  H3 H 0.41858 0.89892 0.35256 1.00000
  H4 H 0.10108 0.58142 0.14744 1.00000
  H5 H 0.75544 0.79371 0.01509 1.00000
  H6 H 0.20629 0.24456 0.48491 1.00000
  H7 H 0.24456 0.20629 0.98491 1.00000
  H8 H 0.79371 0.75544 0.51509 1.00000
  H9 H 0.37854 0.56929 0.93610 1.00000
  H10 H 0.43071 0.62146 0.56390 1.00000
  H11 H 0.62146 0.43071 0.06390 1.00000
  H12 H 0.56929 0.37854 0.43610 1.00000
  Au1 Au 0.94960 0.66426 0.33760 1.00000
  Au2 Au 0.33574 0.05040 0.16240 1.00000
  Au3 Au 0.05040 0.33574 0.66240 1.00000
  Au4 Au 0.66426 0.94960 0.83760 1.00000
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