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Sr5UTi4O15

Alexandria ALEX

Alex-ID: agm021366417 · Space group: Cmmm (#65)

Alexandria Database API

Basic Information

Formula
Sr5UTi4O15
Alex-ID
agm021366417
Elements
4
Sites
25
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
329.57
ų
Cell a
14.5161
Å
Cell b
14.5161
Å
Cell c
4.0739
Å
α angle
90.00
°
β angle
90.00
°
γ angle
157.42
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr5UTi4O15
Sr
5.00 · 20.0%
U
1.00 · 4.0%
Ti
4.00 · 16.0%
O
15.00 · 60.0%

Energy & Stability

Energy above hull
0.0358
eV/atom
Formation energy
-3.5177
eV/atom
Corrected total energy
-213.6308
eV
Raw total energy
-203.0964
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0029
eV
DOS at Fermi level
6.6978
Total magnetisation
1.1464
μB

Additional Information

Prototype ID

AB4C5D15_0_spg65

Decomposition

Sr5U3O12 Sr20Ti15O49 SrTiO3 UO2

Computed at

2024-12-08 08:48:12.027713

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: agm021366417).

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 agm021366417
data_agm021366417
_cell_length_a     14.51609
_cell_length_b     14.51609
_cell_length_c     4.07392
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  157.42364
_cell_volume       329.56846
_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 0.88945 0.11055 0.50000 1.00000
  Sr2 Sr 0.70243 0.29757 0.50000 1.00000
  Sr3 Sr 0.29757 0.70243 0.50000 1.00000
  Sr4 Sr 0.50000 0.50000 0.50000 1.00000
  Sr5 Sr 0.11055 0.88945 0.50000 1.00000
  U1 U 0.00000 0.00000 0.00000 1.00000
  Ti1 Ti 0.60649 0.39351 0.00000 1.00000
  Ti2 Ti 0.20280 0.79720 0.00000 1.00000
  Ti3 Ti 0.79720 0.20280 0.00000 1.00000
  Ti4 Ti 0.39351 0.60649 0.00000 1.00000
  O1 O 0.09585 0.39900 0.00000 1.00000
  O2 O 0.90415 0.60100 0.00000 1.00000
  O3 O 0.50000 0.00000 0.00000 1.00000
  O4 O 0.68402 0.78917 0.00000 1.00000
  O5 O 0.31598 0.21083 0.00000 1.00000
  O6 O 0.79838 0.20162 0.50000 1.00000
  O7 O 0.60468 0.39532 0.50000 1.00000
  O8 O 0.20162 0.79838 0.50000 1.00000
  O9 O 0.39532 0.60468 0.50000 1.00000
  O10 O 0.00000 0.00000 0.50000 1.00000
  O11 O 0.60100 0.90415 0.00000 1.00000
  O12 O 0.39900 0.09585 0.00000 1.00000
  O13 O 0.00000 0.50000 0.00000 1.00000
  O14 O 0.21083 0.31598 0.00000 1.00000
  O15 O 0.78917 0.68402 0.00000 1.00000
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