RbUCrNO9
Alexandria ALEXAlex-ID: agm005223667 · Space group: P2_1/c (#14)
Basic Information
Formula
RbUCrNO9
Alex-ID
agm005223667
Elements
5
Sites
52
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
941.74
ų
Cell a
10.2992
Å
Cell b
7.5077
Å
Cell c
14.4741
Å
α angle
90.00
°
β angle
122.71
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
RbUCrNO9
Rb
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
0.0039
eV/atom
Formation energy
-2.2014
eV/atom
Corrected total energy
-412.2947
eV
Raw total energy
-378.9602
eV
Electronic Structure
Indirect band gap
2.1030
eV
Direct band gap
2.1101
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB
Additional Information
Prototype ID
ABCDE9_2_spg14
Decomposition
RbNO4 UO3 CrO2
Computed at
2024-10-14 19:20:34
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: agm005223667).
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 agm005223667
data_agm005223667
_cell_length_a 10.29919
_cell_length_b 7.50766
_cell_length_c 14.47415
_cell_angle_alpha 90.00000
_cell_angle_beta 122.70613
_cell_angle_gamma 90.00000
_cell_volume 941.73918
_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
Rb1 Rb 0.33430 0.56740 0.31770 1.00000
Rb2 Rb 0.66570 0.06740 0.18230 1.00000
Rb3 Rb 0.66570 0.43260 0.68230 1.00000
Rb4 Rb 0.33430 0.93260 0.81770 1.00000
U1 U 0.17083 0.20955 0.45015 1.00000
U2 U 0.82917 0.70955 0.04985 1.00000
U3 U 0.82917 0.79045 0.54985 1.00000
U4 U 0.17083 0.29045 0.95015 1.00000
Cr1 Cr 0.13533 0.07380 0.18237 1.00000
Cr2 Cr 0.86467 0.57380 0.31763 1.00000
Cr3 Cr 0.86467 0.92620 0.81763 1.00000
Cr4 Cr 0.13533 0.42620 0.68237 1.00000
N1 N 0.35794 0.61687 0.05750 1.00000
N2 N 0.64206 0.11687 0.44250 1.00000
N3 N 0.64206 0.38313 0.94250 1.00000
N4 N 0.35794 0.88313 0.55750 1.00000
O1 O 0.16760 0.19953 0.28978 1.00000
O2 O 0.83240 0.69953 0.21022 1.00000
O3 O 0.83240 0.80047 0.71022 1.00000
O4 O 0.16760 0.30047 0.78978 1.00000
O5 O 0.35058 0.33444 0.51124 1.00000
O6 O 0.64942 0.83444 0.98876 1.00000
O7 O 0.64942 0.66556 0.48876 1.00000
O8 O 0.35058 0.16556 0.01124 1.00000
O9 O 0.99266 0.41644 0.88389 1.00000
O10 O 0.00734 0.91644 0.61611 1.00000
O11 O 0.00734 0.58356 0.11611 1.00000
O12 O 0.99266 0.08356 0.38389 1.00000
O13 O 0.30954 0.92421 0.45732 1.00000
O14 O 0.69046 0.42421 0.04268 1.00000
O15 O 0.69046 0.07579 0.54268 1.00000
O16 O 0.30954 0.57579 0.95732 1.00000
O17 O 0.96323 0.97001 0.12670 1.00000
O18 O 0.03677 0.47001 0.37330 1.00000
O19 O 0.03677 0.02999 0.87330 1.00000
O20 O 0.96323 0.52999 0.62670 1.00000
O21 O 0.13642 0.20338 0.08817 1.00000
O22 O 0.86358 0.70338 0.41183 1.00000
O23 O 0.86358 0.79662 0.91183 1.00000
O24 O 0.13642 0.29662 0.58817 1.00000
O25 O 0.26886 0.92592 0.22499 1.00000
O26 O 0.73114 0.42592 0.27501 1.00000
O27 O 0.73114 0.07408 0.77501 1.00000
O28 O 0.26886 0.57408 0.72499 1.00000
O29 O 0.31561 0.50785 0.10565 1.00000
O30 O 0.68439 0.00785 0.39435 1.00000
O31 O 0.68439 0.49215 0.89435 1.00000
O32 O 0.31561 0.99215 0.60565 1.00000
O33 O 0.43737 0.74841 0.10364 1.00000
O34 O 0.56263 0.24841 0.39636 1.00000
O35 O 0.56263 0.25159 0.89636 1.00000
O36 O 0.43737 0.75159 0.60364 1.00000
