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SrUTl2O8

Alexandria ALEX

Alex-ID: agm004903733 · Space group: P2/m (#10)

Basic Information

Formula
SrUTl2O8
Alex-ID
agm004903733
Elements
4
Sites
12
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
186.83
ų
Cell a
5.4222
Å
Cell b
4.5814
Å
Cell c
7.5457
Å
α angle
89.99
°
β angle
90.00
°
γ angle
85.34
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SrUTl2O8
Sr
1.00 · 8.3%
U
1.00 · 8.3%
Tl
2.00 · 16.7%
O
8.00 · 66.7%

Energy & Stability

Energy above hull
0.1711
eV/atom
Formation energy
-2.1644
eV/atom
Corrected total energy
-83.3490
eV
Raw total energy
-77.7306
eV

Electronic Structure

Indirect band gap
0.9762
eV
Direct band gap
1.1399
eV
DOS at Fermi level
-0.0445
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D8_299_spg10

Decomposition

SrO12 Sr3U11O36 SrUO4 Tl2O3

Computed at

2023-01-07 13:02:02.322930

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: agm004903733).

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 agm004903733
data_agm004903733
_cell_length_a     5.42216
_cell_length_b     4.58144
_cell_length_c     7.54574
_cell_angle_alpha  89.98799
_cell_angle_beta   89.99755
_cell_angle_gamma  85.33885
_cell_volume       186.82626
_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 0.00000 0.00000 0.50000 1.00000
  U1 U 0.00000 0.00000 0.00000 1.00000
  Tl1 Tl 0.50003 0.50006 0.76427 1.00000
  Tl2 Tl 0.49997 0.49994 0.23573 1.00000
  O1 O 0.16404 0.75888 0.22267 1.00000
  O2 O 0.70849 0.76219 0.99999 1.00000
  O3 O 0.83591 0.24102 0.22260 1.00000
  O4 O 0.83596 0.24112 0.77733 1.00000
  O5 O 0.29151 0.23781 0.00001 1.00000
  O6 O 0.16409 0.75898 0.77740 1.00000
  O7 O 0.56059 0.84935 0.50000 1.00000
  O8 O 0.43941 0.15065 0.50000 1.00000
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