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U3SeO3

Alexandria ALEX

Alex-ID: agm012863141 · Space group: R-3 (#148)

Basic Information

Formula
U3SeO3
Alex-ID
agm012863141
Elements
3
Sites
14
Space group
R-3 (#148)
Crystal system
trigonal
Volume
266.21
ų
Cell a
7.8471
Å
Cell b
7.8471
Å
Cell c
7.8471
Å
α angle
50.64
°
β angle
50.64
°
γ angle
50.64
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
U3SeO3
U
6.00 · 42.9%
Se
2.00 · 14.3%
O
6.00 · 42.9%

Energy & Stability

Energy above hull
0.1816
eV/atom
Formation energy
-2.5614
eV/atom
Corrected total energy
-140.3186
eV
Raw total energy
-136.1048
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
33.6706
Total magnetisation
15.9570
μB

Additional Information

Prototype ID

AB3C3_11_spg148

Decomposition

U2SeO2 U2Se UO2

Computed at

2024-07-12 13:54:02.474947

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: agm012863141).

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 agm012863141
data_agm012863141
_cell_length_a     7.84712
_cell_length_b     7.84712
_cell_length_c     7.84712
_cell_angle_alpha  50.63857
_cell_angle_beta   50.63857
_cell_angle_gamma  50.63857
_cell_volume       266.21026
_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
  U1 U 0.43574 0.10202 0.75159 1.00000
  U2 U 0.75159 0.43574 0.10202 1.00000
  U3 U 0.10202 0.75159 0.43574 1.00000
  U4 U 0.89798 0.24841 0.56426 1.00000
  U5 U 0.24841 0.56426 0.89798 1.00000
  U6 U 0.56426 0.89798 0.24841 1.00000
  Se1 Se 0.66729 0.66729 0.66729 1.00000
  Se2 Se 0.33271 0.33271 0.33271 1.00000
  O1 O 0.19714 0.88210 0.55332 1.00000
  O2 O 0.88210 0.55332 0.19714 1.00000
  O3 O 0.55332 0.19714 0.88210 1.00000
  O4 O 0.44668 0.80286 0.11790 1.00000
  O5 O 0.11790 0.44668 0.80286 1.00000
  O6 O 0.80286 0.11790 0.44668 1.00000
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