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Sr5U5O19

Alexandria ALEX

Alex-ID: agm005262104 · Space group: P1 (#1)

Basic Information

Formula
Sr5U5O19
Alex-ID
agm005262104
Elements
3
Sites
29
Space group
P1 (#1)
Crystal system
triclinic
Volume
433.01
ų
Cell a
6.8665
Å
Cell b
7.7815
Å
Cell c
8.7737
Å
α angle
99.67
°
β angle
97.47
°
γ angle
107.33
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr5U5O19
Sr
5.00 · 17.2%
U
5.00 · 17.2%
O
19.00 · 65.5%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-3.7071
eV/atom
Corrected total energy
-266.5998
eV
Raw total energy
-253.2563
eV

Electronic Structure

Indirect band gap
0.0004
eV
Direct band gap
0.0171
eV
DOS at Fermi level
13.4409
Total magnetisation
2.0824
μB

Additional Information

Prototype ID

A5B5C19_1_spg1

Decomposition

Sr5U5O19

Computed at

2023-05-12 15:07:02.122001

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: agm005262104).

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 agm005262104
data_agm005262104
_cell_length_a     6.86650
_cell_length_b     7.78153
_cell_length_c     8.77373
_cell_angle_alpha  99.66746
_cell_angle_beta   97.46889
_cell_angle_gamma  107.33260
_cell_volume       433.00709
_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 0.80318 0.10402 0.60400 1.00000
  Sr2 Sr 0.38295 0.29227 0.79759 1.00000
  Sr3 Sr 0.60638 0.70269 0.20512 1.00000
  Sr4 Sr 0.99752 0.50180 0.99686 1.00000
  Sr5 Sr 0.20549 0.90554 0.39105 1.00000
  U1 U 0.78149 0.59816 0.60110 1.00000
  U2 U 0.59445 0.19906 0.19250 1.00000
  U3 U 0.99602 0.00954 0.00427 1.00000
  U4 U 0.41316 0.80530 0.81214 1.00000
  U5 U 0.20451 0.38889 0.39144 1.00000
  O1 O 0.32243 0.03306 0.95967 1.00000
  O2 O 0.43588 0.97790 0.66527 1.00000
  O3 O 0.03076 0.20206 0.87479 1.00000
  O4 O 0.72640 0.40306 0.72693 1.00000
  O5 O 0.15881 0.19574 0.52168 1.00000
  O6 O 0.36965 0.61216 0.94030 1.00000
  O7 O 0.93842 0.25550 0.17943 1.00000
  O8 O 0.93057 0.42397 0.47130 1.00000
  O9 O 0.75271 0.83998 0.78015 1.00000
  O10 O 0.54918 0.43545 0.37253 1.00000
  O11 O 0.40816 0.57232 0.61780 1.00000
  O12 O 0.25421 0.14848 0.22454 1.00000
  O13 O 0.07596 0.71205 0.76809 1.00000
  O14 O 0.62960 0.38859 0.06469 1.00000
  O15 O 0.85396 0.79219 0.47469 1.00000
  O16 O 0.24723 0.59899 0.27991 1.00000
  O17 O 0.96030 0.80304 0.11781 1.00000
  O18 O 0.57545 0.02349 0.33543 1.00000
  O19 O 0.65908 0.96234 0.03716 1.00000
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