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HEAS Data Platform · Materials Science Database

Sr11U5O24

Alexandria ALEX

Alex-ID: agm008609853 · Space group: C2 (#5)

Basic Information

Formula
Sr11U5O24
Alex-ID
agm008609853
Elements
3
Sites
40
Space group
C2 (#5)
Crystal system
monoclinic
Volume
704.70
ų
Cell a
9.6533
Å
Cell b
9.6533
Å
Cell c
11.1782
Å
α angle
55.34
°
β angle
55.34
°
γ angle
70.44
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr11U5O24
Sr
11.00 · 27.5%
U
5.00 · 12.5%
O
24.00 · 60.0%

Energy & Stability

Energy above hull
0.0328
eV/atom
Formation energy
-3.5339
eV/atom
Corrected total energy
-335.3796
eV
Raw total energy
-318.5247
eV

Electronic Structure

Indirect band gap
0.0033
eV
Direct band gap
0.0034
eV
DOS at Fermi level
14.7293
Total magnetisation
4.0040
μB

Additional Information

Prototype ID

A5B11C24_6_spg5

Decomposition

Sr4U2O9 Sr3UO6

Computed at

2024-11-12 20:23:57.951963

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: agm008609853).

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
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm008609853
data_agm008609853
_cell_length_a     9.65327
_cell_length_b     9.65327
_cell_length_c     11.17816
_cell_angle_alpha  55.34285
_cell_angle_beta   55.34285
_cell_angle_gamma  70.43615
_cell_volume       704.69618
_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 0.49641 0.98839 0.28957 1.00000
  Sr2 Sr 0.01161 0.50359 0.71043 1.00000
  Sr3 Sr 0.71703 0.71234 0.53418 1.00000
  Sr4 Sr 0.21720 0.22299 0.02924 1.00000
  Sr5 Sr 0.03228 0.96772 0.50000 1.00000
  Sr6 Sr 0.46626 0.53374 0.00000 1.00000
  Sr7 Sr 0.77701 0.78280 0.97076 1.00000
  Sr8 Sr 0.28766 0.28297 0.46582 1.00000
  Sr9 Sr 0.99395 0.50454 0.21682 1.00000
  Sr10 Sr 0.49546 0.00605 0.78318 1.00000
  Sr11 Sr 0.53501 0.46499 0.50000 1.00000
  U1 U 0.74744 0.24719 0.25230 1.00000
  U2 U 0.96181 0.03819 0.00000 1.00000
  U3 U 0.25204 0.75645 0.74711 1.00000
  U4 U 0.24355 0.74796 0.25289 1.00000
  U5 U 0.75281 0.25256 0.74770 1.00000
  O1 O 0.00499 0.75224 0.45325 1.00000
  O2 O 0.78312 0.98283 0.25933 1.00000
  O3 O 0.55045 0.20130 0.49437 1.00000
  O4 O 0.72937 0.04732 0.00031 1.00000
  O5 O 0.45605 0.79491 0.74600 1.00000
  O6 O 0.29143 0.95657 0.24019 1.00000
  O7 O 0.01717 0.21688 0.74067 1.00000
  O8 O 0.24776 0.99501 0.54675 1.00000
  O9 O 0.71852 0.44976 0.79031 1.00000
  O10 O 0.45059 0.70789 0.54737 1.00000
  O11 O 0.18469 0.98123 0.02058 1.00000
  O12 O 0.95051 0.21076 0.28849 1.00000
  O13 O 0.01877 0.81531 0.97942 1.00000
  O14 O 0.29211 0.54941 0.45263 1.00000
  O15 O 0.78924 0.04949 0.71151 1.00000
  O16 O 0.55024 0.28148 0.20969 1.00000
  O17 O 0.24546 0.51681 0.95052 1.00000
  O18 O 0.50524 0.25629 0.79396 1.00000
  O19 O 0.20509 0.54395 0.25400 1.00000
  O20 O 0.04343 0.70857 0.75981 1.00000
  O21 O 0.79870 0.44955 0.50563 1.00000
  O22 O 0.95268 0.27063 0.99969 1.00000
  O23 O 0.48319 0.75454 0.04948 1.00000
  O24 O 0.74371 0.49476 0.20604 1.00000
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