SrU3(SeO9)2

Alexandria ALEX

Alex-ID: agm005290938 · Space group: C2 (#5)

Alexandria Database API

Basic Information

Formula

SrU3(SeO9)2

Alex-ID

agm005290938

Elements

Sites

Space group

C2 (#5)

Crystal system

monoclinic

Volume

427.84

Å³

Cell a

9.4951

Cell b

9.4951

Cell c

6.8694

α angle

84.13

β angle

84.13

γ angle

44.03

Composition

Element Composition (atomic fraction)

Composition Info

Formula

SrU3(SeO9)2

1.00 · 4.2%

3.00 · 12.5%

2.00 · 8.3%

18.00 · 75.0%

Energy & Stability

Energy above hull

0.0123

eV/atom

Formation energy

-2.5389

eV/atom

Corrected total energy

-192.7173

Raw total energy

-180.0760

Electronic Structure

Indirect band gap

1.4003

Direct band gap

1.4183

DOS at Fermi level

-0.0003

Total magnetisation

4.0012

μB

Additional Information

Prototype ID

AB2C3D18_1_spg5

Decomposition

USeO6 SrO12 SrSeO4 UO3

Computed at

2023-05-10 03:03:22.851381

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: agm005290938).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm005290938
data_agm005290938
_cell_length_a     9.49511
_cell_length_b     9.49511
_cell_length_c     6.86943
_cell_angle_alpha  84.12754
_cell_angle_beta   84.12754
_cell_angle_gamma  44.03254
_cell_volume       427.84490
_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 0.66044 0.33956 0.50000 1.00000
  U1 U 0.38967 0.40066 0.03146 1.00000
  U2 U 0.59934 0.61033 0.96854 1.00000
  U3 U 0.99161 0.00839 0.00000 1.00000
  Se1 Se 0.19159 0.20706 0.88588 1.00000
  Se2 Se 0.79294 0.80841 0.11412 1.00000
  O1 O 0.67585 0.32415 0.00000 1.00000
  O2 O 0.30673 0.69327 0.00000 1.00000
  O3 O 0.96791 0.02602 0.26859 1.00000
  O4 O 0.97398 0.03209 0.73141 1.00000
  O5 O 0.39990 0.39654 0.76022 1.00000
  O6 O 0.60346 0.60010 0.23978 1.00000
  O7 O 0.41029 0.38612 0.30059 1.00000
  O8 O 0.61388 0.58971 0.69941 1.00000
  O9 O 0.30382 0.96423 0.94950 1.00000
  O10 O 0.95695 0.30799 0.97384 1.00000
  O11 O 0.69201 0.04305 0.02616 1.00000
  O12 O 0.03577 0.69618 0.05050 1.00000
  O13 O 0.26329 0.25748 0.06233 1.00000
  O14 O 0.74252 0.73671 0.93767 1.00000
  O15 O 0.70437 0.97055 0.56018 1.00000
  O16 O 0.02945 0.29563 0.43982 1.00000
  O17 O 0.00652 0.44038 0.44501 1.00000
  O18 O 0.55962 0.99348 0.55499 1.00000

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