Sr9U9O34
Alexandria ALEXAlex-ID: agm005285360 · Space group: P1 (#1)
Basic Information
Formula
Sr9U9O34
Alex-ID
agm005285360
Elements
3
Sites
52
Space group
P1 (#1)
Crystal system
triclinic
Volume
781.88
ų
Cell a
7.7918
Å
Cell b
8.7721
Å
Cell c
11.9355
Å
α angle
103.47
°
β angle
90.21
°
γ angle
99.44
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Sr9U9O34
Sr
9.00 · 17.3%
U
9.00 · 17.3%
O
34.00 · 65.4%
Energy & Stability
Energy above hull
0.0000
eV/atom
Formation energy
-3.7093
eV/atom
Corrected total energy
-478.2606
eV
Raw total energy
-454.3828
eV
Electronic Structure
Indirect band gap
0.0000
eV
Direct band gap
0.0063
eV
DOS at Fermi level
25.7835
Total magnetisation
4.1155
μB
Additional Information
Prototype ID
A9B9C34_0_spg1
Decomposition
Sr9U9O34
Computed at
2022-12-16 16:10:23.438805
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: agm005285360).
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 agm005285360
data_agm005285360
_cell_length_a 7.79176
_cell_length_b 8.77211
_cell_length_c 11.93546
_cell_angle_alpha 103.46501
_cell_angle_beta 90.21047
_cell_angle_gamma 99.44009
_cell_volume 781.87699
_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
Sr1 Sr 0.83649 0.32739 0.89282 1.00000
Sr2 Sr 0.16417 0.66483 0.77494 1.00000
Sr3 Sr 0.49543 0.00406 0.66416 1.00000
Sr4 Sr 0.82853 0.33406 0.55611 1.00000
Sr5 Sr 0.16189 0.66166 0.44749 1.00000
Sr6 Sr 0.49870 0.99610 0.33530 1.00000
Sr7 Sr 0.83510 0.33116 0.21433 1.00000
Sr8 Sr 0.16298 0.67761 0.11259 1.00000
Sr9 Sr 0.49608 0.00192 0.99848 1.00000
U1 U 0.98584 0.99644 0.99843 1.00000
U2 U 0.33589 0.33055 0.87788 1.00000
U3 U 0.66168 0.66049 0.78658 1.00000
U4 U 0.00962 0.00408 0.66900 1.00000
U5 U 0.31815 0.32339 0.55248 1.00000
U6 U 0.66174 0.65819 0.43417 1.00000
U7 U 0.99866 0.00458 0.33074 1.00000
U8 U 0.33210 0.32754 0.23065 1.00000
U9 U 0.68048 0.67724 0.11448 1.00000
O1 O 0.16429 0.48022 0.91457 1.00000
O2 O 0.73600 0.80565 0.96788 1.00000
O3 O 0.49197 0.81044 0.79624 1.00000
O4 O 0.07766 0.13778 0.86762 1.00000
O5 O 0.81769 0.13260 0.69280 1.00000
O6 O 0.56282 0.51887 0.94815 1.00000
O7 O 0.41194 0.47275 0.73709 1.00000
O8 O 0.13920 0.46774 0.57832 1.00000
O9 O 0.17729 0.86718 0.97013 1.00000
O10 O 0.89668 0.84658 0.78186 1.00000
O11 O 0.49004 0.80735 0.47140 1.00000
O12 O 0.51396 0.18719 0.85658 1.00000
O13 O 0.26083 0.18566 0.69255 1.00000
O14 O 0.05293 0.12996 0.51924 1.00000
O15 O 0.82077 0.14442 0.34898 1.00000
O16 O 0.83783 0.51451 0.76765 1.00000
O17 O 0.64763 0.59636 0.60060 1.00000
O18 O 0.41022 0.46995 0.42084 1.00000
O19 O 0.16664 0.48215 0.24447 1.00000
O20 O 0.18788 0.85938 0.64374 1.00000
O21 O 0.88492 0.83700 0.51534 1.00000
O22 O 0.74669 0.80925 0.30390 1.00000
O23 O 0.48328 0.80239 0.13536 1.00000
O24 O 0.51513 0.19985 0.53154 1.00000
O25 O 0.25497 0.18272 0.36568 1.00000
O26 O 0.08070 0.15016 0.17523 1.00000
O27 O 0.80463 0.13628 0.02234 1.00000
O28 O 0.83811 0.51305 0.40544 1.00000
O29 O 0.56596 0.51907 0.22764 1.00000
O30 O 0.16857 0.85565 0.31955 1.00000
O31 O 0.93907 0.86346 0.14253 1.00000
O32 O 0.50878 0.18273 0.20437 1.00000
O33 O 0.32331 0.27875 0.04489 1.00000
O34 O 0.85807 0.53160 0.08815 1.00000
