Y5U2O12
Alexandria ALEXAlex-ID: agm005283515 · Space group: P1 (#1)
Basic Information
Formula
Y5U2O12
Alex-ID
agm005283515
Elements
3
Sites
57
Space group
P1 (#1)
Crystal system
triclinic
Volume
828.44
ų
Cell a
6.5822
Å
Cell b
6.6265
Å
Cell c
19.5932
Å
α angle
96.79
°
β angle
97.10
°
γ angle
99.33
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Y5U2O12
Y
15.00 · 26.3%
U
6.00 · 10.5%
O
36.00 · 63.2%
Energy & Stability
Energy above hull
0.0000
eV/atom
Formation energy
-3.9334
eV/atom
Corrected total energy
-567.3768
eV
Raw total energy
-542.0943
eV
Electronic Structure
Indirect band gap
0.1086
eV
Direct band gap
0.1156
eV
DOS at Fermi level
15.9605
Total magnetisation
9.0024
μB
Additional Information
Prototype ID
A2B5C12_12_spg1
Decomposition
Y5U2O12
Computed at
2023-01-01 22:41:50.597677
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: agm005283515).
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 agm005283515
data_agm005283515
_cell_length_a 6.58222
_cell_length_b 6.62646
_cell_length_c 19.59321
_cell_angle_alpha 96.79121
_cell_angle_beta 97.09601
_cell_angle_gamma 99.33050
_cell_volume 828.44153
_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
Y1 Y 0.29300 0.82494 0.43674 1.00000
Y2 Y 0.96144 0.49467 0.10331 1.00000
Y3 Y 0.62820 0.16299 0.76892 1.00000
Y4 Y 0.89227 0.59308 0.28682 1.00000
Y5 Y 0.22374 0.92447 0.62046 1.00000
Y6 Y 0.56114 0.27153 0.95476 1.00000
Y7 Y 0.44659 0.27451 0.13023 1.00000
Y8 Y 0.77941 0.60554 0.46336 1.00000
Y9 Y 0.10439 0.94060 0.79687 1.00000
Y10 Y 0.89087 0.06884 0.20165 1.00000
Y11 Y 0.22267 0.39919 0.53518 1.00000
Y12 Y 0.44061 0.73584 0.04800 1.00000
Y13 Y 0.77536 0.06676 0.38092 1.00000
Y14 Y 0.10716 0.39727 0.71493 1.00000
Y15 Y 0.03765 0.50323 0.89577 1.00000
U1 U 0.33394 0.32960 0.33420 1.00000
U2 U 0.66533 0.66162 0.66629 1.00000
U3 U 0.00268 0.00183 0.00010 1.00000
U4 U 0.55886 0.73121 0.86799 1.00000
U5 U 0.36942 0.83360 0.23037 1.00000
U6 U 0.70116 0.16488 0.56322 1.00000
O1 O 0.03055 0.16277 0.10472 1.00000
O2 O 0.35937 0.49276 0.43803 1.00000
O3 O 0.69424 0.83036 0.77259 1.00000
O4 O 0.58242 0.95661 0.64094 1.00000
O5 O 0.25133 0.62293 0.30715 1.00000
O6 O 0.91821 0.29081 0.97359 1.00000
O7 O 0.77920 0.37222 0.18964 1.00000
O8 O 0.11017 0.70336 0.52317 1.00000
O9 O 0.44589 0.02636 0.85914 1.00000
O10 O 0.03123 0.77442 0.19621 1.00000
O11 O 0.67222 0.44015 0.85954 1.00000
O12 O 0.36189 0.10422 0.52894 1.00000
O13 O 0.33447 0.10013 0.01746 1.00000
O14 O 0.66513 0.42852 0.35171 1.00000
O15 O 0.99628 0.76094 0.68568 1.00000
O16 O 0.62905 0.47720 0.05930 1.00000
O17 O 0.96098 0.80827 0.39159 1.00000
O18 O 0.29277 0.13827 0.72618 1.00000
O19 O 0.69430 0.85396 0.27096 1.00000
O20 O 0.02707 0.18589 0.60487 1.00000
O21 O 0.37211 0.53422 0.93984 1.00000
O22 O 0.99893 0.23636 0.31457 1.00000
O23 O 0.33151 0.56845 0.64765 1.00000
O24 O 0.66938 0.90357 0.98246 1.00000
O25 O 0.65232 0.90263 0.47505 1.00000
O26 O 0.32054 0.57209 0.14207 1.00000
O27 O 0.98122 0.23732 0.80650 1.00000
O28 O 0.55529 0.96679 0.14394 1.00000
O29 O 0.88878 0.29634 0.47667 1.00000
O30 O 0.23252 0.63358 0.80915 1.00000
O31 O 0.08299 0.71626 0.02740 1.00000
O32 O 0.41712 0.03669 0.35788 1.00000
O33 O 0.74859 0.36935 0.69031 1.00000
O34 O 0.30992 0.17311 0.22934 1.00000
O35 O 0.64048 0.50165 0.56127 1.00000
O36 O 0.96564 0.83523 0.89438 1.00000
