KU2H5C4O15
Alexandria ALEXAlex-ID: agm005221197 · Space group: P2_1/m (#11)
Basic Information
Formula
KU2H5C4O15
Alex-ID
agm005221197
Elements
5
Sites
54
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
772.73
ų
Cell a
13.7133
Å
Cell b
6.0251
Å
Cell c
9.4136
Å
α angle
83.47
°
β angle
90.00
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
KU2H5C4O15
K
2.00 · 3.7%
U
4.00 · 7.4%
H
10.00 · 18.5%
C
8.00 · 14.8%
O
30.00 · 55.6%
Energy & Stability
Energy above hull
0.0499
eV/atom
Formation energy
-2.1510
eV/atom
Corrected total energy
-418.4439
eV
Raw total energy
-397.3752
eV
Electronic Structure
Indirect band gap
2.1265
eV
Direct band gap
2.1367
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB
Additional Information
Prototype ID
AB2C4D5E15_8_spg11
Decomposition
KHCO3 UO3 H2O C CO2
Computed at
2024-10-19 10:48:15
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: agm005221197).
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
|
Drag to rotate · Scroll to zoom · Right-click to pan
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm005221197
data_agm005221197
_cell_length_a 13.71332
_cell_length_b 6.02505
_cell_length_c 9.41360
_cell_angle_alpha 83.46651
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 772.73331
_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 0.25000 0.16446 0.43840 1.00000
K2 K 0.75000 0.83554 0.56160 1.00000
U1 U 0.40903 0.70137 0.77032 1.00000
U2 U 0.90903 0.29863 0.22968 1.00000
U3 U 0.59097 0.29863 0.22968 1.00000
U4 U 0.09097 0.70137 0.77032 1.00000
H1 H 0.19298 0.24720 0.10040 1.00000
H2 H 0.19468 0.80818 0.19528 1.00000
H3 H 0.30702 0.24720 0.10040 1.00000
H4 H 0.75000 0.50579 0.08151 1.00000
H5 H 0.69468 0.19182 0.80472 1.00000
H6 H 0.30532 0.80818 0.19528 1.00000
H7 H 0.80702 0.75280 0.89960 1.00000
H8 H 0.25000 0.49421 0.91849 1.00000
H9 H 0.80532 0.19182 0.80472 1.00000
H10 H 0.69298 0.75280 0.89960 1.00000
C1 C 0.95112 0.00597 0.96089 1.00000
C2 C 0.44988 0.45189 0.48499 1.00000
C3 C 0.05012 0.45189 0.48499 1.00000
C4 C 0.45112 0.99403 0.03911 1.00000
C5 C 0.04888 0.99403 0.03911 1.00000
C6 C 0.55012 0.54811 0.51501 1.00000
C7 C 0.54888 0.00597 0.96089 1.00000
C8 C 0.94988 0.54811 0.51501 1.00000
O1 O 0.61549 0.12034 0.01093 1.00000
O2 O 0.05584 0.33617 0.38135 1.00000
O3 O 0.05481 0.44291 0.87184 1.00000
O4 O 0.11549 0.87966 0.98907 1.00000
O5 O 0.62833 0.04720 0.34008 1.00000
O6 O 0.55584 0.66383 0.61865 1.00000
O7 O 0.44416 0.33617 0.38135 1.00000
O8 O 0.55481 0.55709 0.12816 1.00000
O9 O 0.37167 0.95280 0.65992 1.00000
O10 O 0.12833 0.95280 0.65992 1.00000
O11 O 0.88451 0.12034 0.01093 1.00000
O12 O 0.44519 0.44291 0.87184 1.00000
O13 O 0.75000 0.39274 0.16972 1.00000
O14 O 0.05572 0.09978 0.14759 1.00000
O15 O 0.94428 0.90022 0.85241 1.00000
O16 O 0.11927 0.49595 0.56676 1.00000
O17 O 0.25000 0.60726 0.83028 1.00000
O18 O 0.55572 0.90022 0.85241 1.00000
O19 O 0.75000 0.17170 0.74207 1.00000
O20 O 0.38451 0.87966 0.98907 1.00000
O21 O 0.75000 0.65552 0.91723 1.00000
O22 O 0.25000 0.82830 0.25793 1.00000
O23 O 0.87167 0.04720 0.34008 1.00000
O24 O 0.44428 0.09978 0.14759 1.00000
O25 O 0.61927 0.50405 0.43324 1.00000
O26 O 0.94519 0.55709 0.12816 1.00000
O27 O 0.88073 0.50405 0.43324 1.00000
O28 O 0.94416 0.66383 0.61865 1.00000
O29 O 0.38073 0.49595 0.56676 1.00000
O30 O 0.25000 0.34448 0.08277 1.00000
