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K2UH8Au

Alexandria ALEX

Alex-ID: agm007245874 · Space group: Pm (#6)

Basic Information

Formula
K2UH8Au
Alex-ID
agm007245874
Elements
4
Sites
12
Space group
Pm (#6)
Crystal system
monoclinic
Volume
153.39
ų
Cell a
3.6929
Å
Cell b
6.0383
Å
Cell c
6.9636
Å
α angle
81.05
°
β angle
89.98
°
γ angle
89.97
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K2UH8Au
K
2.00 · 16.7%
U
1.00 · 8.3%
H
8.00 · 66.7%
Au
1.00 · 8.3%

Energy & Stability

Energy above hull
0.1322
eV/atom
Formation energy
-0.1624
eV/atom
Corrected total energy
-44.6370
eV
Raw total energy
-44.6370
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0098
eV
DOS at Fermi level
5.9162
Total magnetisation
1.0068
μB

Additional Information

Prototype ID

ABC2D8_2018_spg6

Decomposition

KH7 KH U4H15 KH2Au

Computed at

2024-02-08 19:12:42

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: agm007245874).

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 agm007245874
data_agm007245874
_cell_length_a     3.69292
_cell_length_b     6.03828
_cell_length_c     6.96359
_cell_angle_alpha  81.05156
_cell_angle_beta   89.98077
_cell_angle_gamma  89.97227
_cell_volume       153.39025
_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 0.54176 0.05487 0.67373 1.00000
  K2 K 0.54165 0.58995 0.47190 1.00000
  U1 U 0.04164 0.50751 0.96833 1.00000
  H1 H 0.04170 0.68062 0.21868 1.00000
  H2 H 0.04178 0.88294 0.92867 1.00000
  H3 H 0.04170 0.73037 0.70841 1.00000
  H4 H 0.04158 0.36462 0.70458 1.00000
  H5 H 0.54173 0.33319 0.92271 1.00000
  H6 H 0.04156 0.18669 0.29292 1.00000
  H7 H 0.54160 0.65114 0.84861 1.00000
  H8 H 0.54159 0.51727 0.12335 1.00000
  Au1 Au 0.04172 0.00082 0.13811 1.00000
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