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KUSiHO6

Alexandria ALEX

Alex-ID: agm005259097 · Space group: P2_1 (#4)

Basic Information

Formula
KUSiHO6
Alex-ID
agm005259097
Elements
5
Sites
20
Space group
P2_1 (#4)
Crystal system
monoclinic
Volume
310.82
ų
Cell a
7.0969
Å
Cell b
6.6393
Å
Cell c
6.7881
Å
α angle
76.36
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KUSiHO6
K
2.00 · 10.0%
U
2.00 · 10.0%
Si
2.00 · 10.0%
H
2.00 · 10.0%
O
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0141
eV/atom
Formation energy
-3.0131
eV/atom
Corrected total energy
-161.8673
eV
Raw total energy
-153.4398
eV

Electronic Structure

Indirect band gap
2.1609
eV
Direct band gap
2.1659
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCDE6_45_spg4

Decomposition

K2U2O7 SiO2 H2O

Computed at

2023-05-08 02:55:12.430371

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: agm005259097).

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 agm005259097
data_agm005259097
_cell_length_a     7.09695
_cell_length_b     6.63927
_cell_length_c     6.78812
_cell_angle_alpha  76.35551
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       310.81932
_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 0.30954 0.22303 0.44042 1.00000
  K2 K 0.80954 0.77697 0.55958 1.00000
  U1 U 0.96498 0.14129 0.97209 1.00000
  U2 U 0.46498 0.85871 0.02791 1.00000
  Si1 Si 0.46602 0.35496 0.92535 1.00000
  Si2 Si 0.96602 0.64504 0.07465 1.00000
  H1 H 0.42446 0.62292 0.65434 1.00000
  H2 H 0.92446 0.37708 0.34566 1.00000
  O1 O 0.97664 0.15196 0.69834 1.00000
  O2 O 0.47664 0.84804 0.30166 1.00000
  O3 O 0.64231 0.19053 0.95886 1.00000
  O4 O 0.14231 0.80947 0.04114 1.00000
  O5 O 0.29037 0.18832 0.97980 1.00000
  O6 O 0.79037 0.81168 0.02020 1.00000
  O7 O 0.95831 0.11531 0.25080 1.00000
  O8 O 0.45831 0.88469 0.74920 1.00000
  O9 O 0.96680 0.48506 0.92682 1.00000
  O10 O 0.46680 0.51494 0.07318 1.00000
  O11 O 0.46157 0.47652 0.68110 1.00000
  O12 O 0.96157 0.52348 0.31890 1.00000
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