KUCrNO9
Alexandria ALEXAlex-ID: agm005236949 · Space group: P2_1/c (#14)
Basic Information
Formula
KUCrNO9
Alex-ID
agm005236949
Elements
5
Sites
52
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
899.21
ų
Cell a
10.2944
Å
Cell b
7.3626
Å
Cell c
14.4761
Å
α angle
90.00
°
β angle
124.96
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
KUCrNO9
K
4.00 · 7.7%
U
4.00 · 7.7%
Cr
4.00 · 7.7%
N
4.00 · 7.7%
O
36.00 · 69.2%
Energy & Stability
Energy above hull
0.0043
eV/atom
Formation energy
-2.1979
eV/atom
Corrected total energy
-412.6489
eV
Raw total energy
-379.3144
eV
Electronic Structure
Indirect band gap
2.1057
eV
Direct band gap
2.1344
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB
Additional Information
Prototype ID
ABCDE9_2_spg14
Decomposition
KUN3O11 KO12 KNO3 UO3 CrO2
Computed at
2024-10-14 19:01:38
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: agm005236949).
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 agm005236949
data_agm005236949
_cell_length_a 10.29436
_cell_length_b 7.36255
_cell_length_c 14.47612
_cell_angle_alpha 90.00000
_cell_angle_beta 124.95871
_cell_angle_gamma 90.00000
_cell_volume 899.21464
_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 0.17233 0.55635 0.18710 1.00000
K2 K 0.82767 0.05635 0.31290 1.00000
K3 K 0.82767 0.44365 0.81290 1.00000
K4 K 0.17233 0.94365 0.68710 1.00000
U1 U 0.68061 0.78902 0.95680 1.00000
U2 U 0.31939 0.28902 0.54320 1.00000
U3 U 0.31939 0.21098 0.04320 1.00000
U4 U 0.68061 0.71098 0.45680 1.00000
Cr1 Cr 0.63840 0.92864 0.68699 1.00000
Cr2 Cr 0.36160 0.42864 0.81301 1.00000
Cr3 Cr 0.36160 0.07136 0.31301 1.00000
Cr4 Cr 0.63840 0.57136 0.18699 1.00000
N1 N 0.86913 0.12263 0.07098 1.00000
N2 N 0.13087 0.62263 0.42902 1.00000
N3 N 0.13087 0.87737 0.92902 1.00000
N4 N 0.86913 0.37737 0.57098 1.00000
O1 O 0.49654 0.91596 0.88426 1.00000
O2 O 0.50346 0.41596 0.61574 1.00000
O3 O 0.50346 0.08404 0.11574 1.00000
O4 O 0.49654 0.58404 0.38426 1.00000
O5 O 0.67572 0.79761 0.79572 1.00000
O6 O 0.32428 0.29761 0.70428 1.00000
O7 O 0.32428 0.20239 0.20428 1.00000
O8 O 0.67572 0.70239 0.29572 1.00000
O9 O 0.54302 0.52319 0.87606 1.00000
O10 O 0.45698 0.02319 0.62394 1.00000
O11 O 0.45698 0.47681 0.12394 1.00000
O12 O 0.54302 0.97681 0.37606 1.00000
O13 O 0.86582 0.66323 0.02270 1.00000
O14 O 0.13418 0.16323 0.47730 1.00000
O15 O 0.13418 0.33677 0.97730 1.00000
O16 O 0.86582 0.83677 0.52270 1.00000
O17 O 0.64681 0.69856 0.09427 1.00000
O18 O 0.35319 0.19856 0.40573 1.00000
O19 O 0.35319 0.30144 0.90573 1.00000
O20 O 0.64681 0.80144 0.59427 1.00000
O21 O 0.82343 0.01168 0.11645 1.00000
O22 O 0.17657 0.51168 0.38355 1.00000
O23 O 0.17657 0.98832 0.88355 1.00000
O24 O 0.82343 0.48832 0.61645 1.00000
O25 O 0.82093 0.08134 0.96952 1.00000
O26 O 0.17907 0.58134 0.53048 1.00000
O27 O 0.17907 0.91866 0.03048 1.00000
O28 O 0.82093 0.41866 0.46952 1.00000
O29 O 0.76821 0.08829 0.73420 1.00000
O30 O 0.23179 0.58829 0.76580 1.00000
O31 O 0.23179 0.91171 0.26580 1.00000
O32 O 0.76821 0.41171 0.23420 1.00000
O33 O 0.95156 0.25558 0.12105 1.00000
O34 O 0.04844 0.75558 0.37895 1.00000
O35 O 0.04844 0.74442 0.87895 1.00000
O36 O 0.95156 0.24442 0.62105 1.00000
