Yb2(SeO3)3

Alexandria ALEX

Alex-ID: agm078390959 · Space group: P6_3/m (#176)

Alexandria Database API

Basic Information

Formula

Yb2(SeO3)3

Alex-ID

agm078390959

Elements

Sites

Space group

P6_3/m (#176)

Crystal system

hexagonal

Volume

555.46

Å³

Cell a

8.7596

Cell b

8.7596

Cell c

8.3590

α angle

90.00

β angle

90.00

γ angle

120.00

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Yb2(SeO3)3

4.00 · 14.3%

6.00 · 21.4%

18.00 · 64.3%

Energy & Stability

Energy above hull

0.0496

eV/atom

Formation energy

-2.0223

eV/atom

Corrected total energy

-172.9202

Raw total energy

-160.2790

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0041

DOS at Fermi level

44.5549

Total magnetisation

4.2443

μB

Additional Information

Prototype ID

A2B3C9_37_spg176

Decomposition

YbSeO4 YbSeO3 SeO2

Computed at

2025-01-10 02:10:11

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: agm078390959).

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 | Drag to rotate · Scroll to zoom · Right-click to pan

Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm078390959
data_agm078390959
_cell_length_a     8.75963
_cell_length_b     8.75963
_cell_length_c     8.35895
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       555.46160
_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
  Yb1 Yb 0.33333 0.66667 0.95630 1.00000
  Yb2 Yb 0.66667 0.33333 0.04370 1.00000
  Yb3 Yb 0.66667 0.33333 0.45630 1.00000
  Yb4 Yb 0.33333 0.66667 0.54370 1.00000
  Se1 Se 0.27684 0.30857 0.25000 1.00000
  Se2 Se 0.72316 0.69143 0.75000 1.00000
  Se3 Se 0.96828 0.27684 0.75000 1.00000
  Se4 Se 0.03172 0.72316 0.25000 1.00000
  Se5 Se 0.69143 0.96828 0.25000 1.00000
  Se6 Se 0.30857 0.03172 0.75000 1.00000
  O1 O 0.27004 0.42192 0.08763 1.00000
  O2 O 0.72996 0.57808 0.91237 1.00000
  O3 O 0.84812 0.27004 0.58763 1.00000
  O4 O 0.15188 0.72996 0.41237 1.00000
  O5 O 0.57808 0.84812 0.08763 1.00000
  O6 O 0.42192 0.15188 0.91237 1.00000
  O7 O 0.72996 0.57808 0.58763 1.00000
  O8 O 0.27004 0.42192 0.41237 1.00000
  O9 O 0.15188 0.72996 0.08763 1.00000
  O10 O 0.84812 0.27004 0.91237 1.00000
  O11 O 0.42192 0.15188 0.58763 1.00000
  O12 O 0.57808 0.84812 0.41237 1.00000
  O13 O 0.13941 0.49626 0.75000 1.00000
  O14 O 0.86059 0.50374 0.25000 1.00000
  O15 O 0.64315 0.13941 0.25000 1.00000
  O16 O 0.35685 0.86059 0.75000 1.00000
  O17 O 0.50374 0.64315 0.75000 1.00000
  O18 O 0.49626 0.35685 0.25000 1.00000

Get direct link