Li(SeO3)3

Alexandria ALEX

Alex-ID: agm005995229 · Space group: Cc (#9)

Alexandria Database API

Basic Information

Formula

Li(SeO3)3

Alex-ID

agm005995229

Elements

Sites

Space group

Cc (#9)

Crystal system

monoclinic

Volume

430.83

Å³

Cell a

7.1429

Cell b

8.2648

Cell c

8.8466

α angle

79.17

β angle

66.19

γ angle

64.40

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Li(SeO3)3

2.00 · 7.7%

6.00 · 23.1%

18.00 · 69.2%

Energy & Stability

Energy above hull

0.1072

eV/atom

Formation energy

-1.1280

eV/atom

Corrected total energy

-143.3463

Raw total energy

-130.7051

Electronic Structure

Indirect band gap

0.4505

Direct band gap

0.4965

DOS at Fermi level

0.1763

Total magnetisation

2.0320

μB

Additional Information

Prototype ID

AB3C9_345_spg9

Decomposition

Li2SeO4 SeO2 LiO8

Computed at

2023-08-10 00:21:57.849250

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: agm005995229).

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 agm005995229
data_agm005995229
_cell_length_a     7.14290
_cell_length_b     8.26476
_cell_length_c     8.84662
_cell_angle_alpha  79.17181
_cell_angle_beta   66.18981
_cell_angle_gamma  64.39717
_cell_volume       430.83285
_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
  Li1 Li 0.05537 0.50344 0.02412 1.00000
  Li2 Li 0.41708 0.00344 0.52412 1.00000
  Se1 Se 0.75693 0.58986 0.63483 1.00000
  Se2 Se 0.01839 0.08986 0.13483 1.00000
  Se3 Se 0.00185 0.91444 0.84746 1.00000
  Se4 Se 0.23625 0.41444 0.34746 1.00000
  Se5 Se 0.58816 0.23238 0.73491 1.00000
  Se6 Se 0.44455 0.73238 0.23491 1.00000
  O1 O 0.31508 0.19679 0.35434 1.00000
  O2 O 0.13379 0.69679 0.85434 1.00000
  O3 O 0.41779 0.33119 0.91240 1.00000
  O4 O 0.33863 0.83118 0.41240 1.00000
  O5 O 0.14017 0.03388 0.72952 1.00000
  O6 O 0.09643 0.53388 0.22952 1.00000
  O7 O 0.71115 0.68700 0.13726 1.00000
  O8 O 0.46459 0.18700 0.63726 1.00000
  O9 O 0.88757 0.07777 0.33191 1.00000
  O10 O 0.70275 0.57777 0.83191 1.00000
  O11 O 0.68541 0.78421 0.54050 1.00000
  O12 O 0.98988 0.28421 0.04050 1.00000
  O13 O 0.45995 0.46474 0.31103 1.00000
  O14 O 0.76427 0.96474 0.81103 1.00000
  O15 O 0.69834 0.44546 0.56411 1.00000
  O16 O 0.29210 0.94546 0.06411 1.00000
  O17 O 0.88115 0.99637 0.05546 1.00000
  O18 O 0.06702 0.49637 0.55546 1.00000

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