K2UH2C5O11
Alexandria ALEXAlex-ID: agm006299396 · Space group: P2_1/c (#14)
Basic Information
Formula
K2UH2C5O11
Alex-ID
agm006299396
Elements
5
Sites
84
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
1,156.28
ų
Cell a
11.5730
Å
Cell b
8.7642
Å
Cell c
12.7943
Å
α angle
63.00
°
β angle
90.00
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
K2UH2C5O11
K
8.00 · 9.5%
U
4.00 · 4.8%
H
8.00 · 9.5%
C
20.00 · 23.8%
O
44.00 · 52.4%
Energy & Stability
Energy above hull
0.1558
eV/atom
Formation energy
-1.8842
eV/atom
Corrected total energy
-640.7985
eV
Raw total energy
-609.8977
eV
Electronic Structure
Indirect band gap
0.0464
eV
Direct band gap
0.0464
eV
DOS at Fermi level
28.8231
Total magnetisation
12.1216
μB
Additional Information
Prototype ID
AB2C2D5E11_0_spg14
Decomposition
KHCO3 UO3 C CO2
Computed at
2024-01-30 19:44:05
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: agm006299396).
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
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Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm006299396
data_agm006299396
_cell_length_a 11.57305
_cell_length_b 8.76423
_cell_length_c 12.79428
_cell_angle_alpha 63.00073
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 1156.27501
_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 0.16790 0.18479 0.45128 1.00000
K2 K 0.33210 0.18479 0.95128 1.00000
K3 K 0.83210 0.81521 0.54872 1.00000
K4 K 0.66790 0.81521 0.04872 1.00000
K5 K 0.88970 0.78639 0.82480 1.00000
K6 K 0.61030 0.78639 0.32480 1.00000
K7 K 0.11030 0.21361 0.17520 1.00000
K8 K 0.38970 0.21361 0.67520 1.00000
U1 U 0.17019 0.70230 0.16321 1.00000
U2 U 0.32981 0.70230 0.66321 1.00000
U3 U 0.82981 0.29770 0.83679 1.00000
U4 U 0.67019 0.29770 0.33679 1.00000
H1 H 0.04112 0.11334 0.69789 1.00000
H2 H 0.45888 0.11334 0.19789 1.00000
H3 H 0.95888 0.88666 0.30211 1.00000
H4 H 0.54112 0.88666 0.80211 1.00000
H5 H 0.12959 0.97046 0.71125 1.00000
H6 H 0.37041 0.97046 0.21125 1.00000
H7 H 0.87041 0.02954 0.28875 1.00000
H8 H 0.62959 0.02954 0.78875 1.00000
C1 C 0.96755 0.93770 0.98816 1.00000
C2 C 0.53245 0.93770 0.48816 1.00000
C3 C 0.03245 0.06230 0.01184 1.00000
C4 C 0.46755 0.06230 0.51184 1.00000
C5 C 0.90799 0.63933 0.25907 1.00000
C6 C 0.59201 0.63933 0.75907 1.00000
C7 C 0.09201 0.36067 0.74093 1.00000
C8 C 0.40799 0.36067 0.24093 1.00000
C9 C 0.94410 0.46311 0.27625 1.00000
C10 C 0.55590 0.46311 0.77625 1.00000
C11 C 0.05590 0.53689 0.72375 1.00000
C12 C 0.44410 0.53689 0.22375 1.00000
C13 C 0.25492 0.60443 0.44503 1.00000
C14 C 0.24508 0.60443 0.94503 1.00000
C15 C 0.74508 0.39557 0.55497 1.00000
C16 C 0.75492 0.39557 0.05497 1.00000
C17 C 0.23658 0.79770 0.38959 1.00000
C18 C 0.26342 0.79770 0.88959 1.00000
C19 C 0.76342 0.20230 0.61041 1.00000
C20 C 0.73658 0.20230 0.11041 1.00000
O1 O 0.01080 0.78632 0.02217 1.00000
O2 O 0.48920 0.78632 0.52217 1.00000
O3 O 0.98920 0.21368 0.97783 1.00000
O4 O 0.51080 0.21368 0.47783 1.00000
O5 O 0.87067 0.98755 0.93209 1.00000
O6 O 0.62933 0.98755 0.43209 1.00000
O7 O 0.12933 0.01245 0.06791 1.00000
O8 O 0.37067 0.01245 0.56791 1.00000
O9 O 0.99430 0.73515 0.25853 1.00000
O10 O 0.50570 0.73515 0.75853 1.00000
O11 O 0.00570 0.26485 0.74147 1.00000
O12 O 0.49430 0.26485 0.24147 1.00000
O13 O 0.80365 0.68096 0.24711 1.00000
O14 O 0.69635 0.68096 0.74711 1.00000
O15 O 0.19635 0.31904 0.75289 1.00000
O16 O 0.30365 0.31904 0.25289 1.00000
O17 O 0.05079 0.44650 0.25322 1.00000
O18 O 0.44921 0.44650 0.75322 1.00000
O19 O 0.94921 0.55350 0.74678 1.00000
O20 O 0.55079 0.55350 0.24678 1.00000
O21 O 0.87177 0.34025 0.31329 1.00000
O22 O 0.62823 0.34025 0.81329 1.00000
O23 O 0.12823 0.65975 0.68671 1.00000
O24 O 0.37177 0.65975 0.18671 1.00000
O25 O 0.22366 0.52709 0.38646 1.00000
O26 O 0.27634 0.52709 0.88646 1.00000
O27 O 0.77634 0.47291 0.61354 1.00000
O28 O 0.72366 0.47291 0.11354 1.00000
O29 O 0.30151 0.53743 0.54619 1.00000
O30 O 0.19849 0.53743 0.04619 1.00000
O31 O 0.69849 0.46257 0.45381 1.00000
O32 O 0.80151 0.46257 0.95381 1.00000
O33 O 0.22434 0.87521 0.27811 1.00000
O34 O 0.27566 0.87521 0.77811 1.00000
O35 O 0.77566 0.12479 0.72189 1.00000
O36 O 0.72434 0.12479 0.22189 1.00000
O37 O 0.23732 0.86678 0.45773 1.00000
O38 O 0.26268 0.86678 0.95773 1.00000
O39 O 0.76268 0.13322 0.54227 1.00000
O40 O 0.73732 0.13322 0.04227 1.00000
O41 O 0.05831 0.02648 0.66968 1.00000
O42 O 0.44169 0.02648 0.16968 1.00000
O43 O 0.94169 0.97352 0.33032 1.00000
O44 O 0.55831 0.97352 0.83032 1.00000
