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Dy(SeO3)2

Alexandria ALEX

Alex-ID: agm005686399 · Space group: C2/c (#15)

Alexandria Database API

Basic Information

Formula
Dy(SeO3)2
Alex-ID
agm005686399
Elements
3
Sites
18
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
321.98
ų
Cell a
7.9507
Å
Cell b
6.7072
Å
Cell c
6.7072
Å
α angle
99.01
°
β angle
105.49
°
γ angle
105.49
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy(SeO3)2
Dy
2.00 · 11.1%
Se
4.00 · 22.2%
O
12.00 · 66.7%

Energy & Stability

Energy above hull
0.1425
eV/atom
Formation energy
-1.9387
eV/atom
Corrected total energy
-117.5657
eV
Raw total energy
-109.1382
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1389
eV
DOS at Fermi level
5.6864
Total magnetisation
1.7166
μB

Additional Information

Prototype ID

AB2C6_1142_spg15

Decomposition

Dy2Se3O10 SeO2

Computed at

2023-07-09 02:48:04.349981

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: agm005686399).

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 agm005686399
data_agm005686399
_cell_length_a     7.95067
_cell_length_b     6.70720
_cell_length_c     6.70720
_cell_angle_alpha  99.01029
_cell_angle_beta   105.49392
_cell_angle_gamma  105.49393
_cell_volume       321.98420
_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
  Dy1 Dy 0.25000 0.95991 0.04009 1.00000
  Dy2 Dy 0.75000 0.04009 0.95991 1.00000
  Se1 Se 0.23539 0.43259 0.17373 1.00000
  Se2 Se 0.26461 0.82627 0.56741 1.00000
  Se3 Se 0.76461 0.56741 0.82627 1.00000
  Se4 Se 0.73539 0.17373 0.43259 1.00000
  O1 O 0.41669 0.33985 0.19650 1.00000
  O2 O 0.08331 0.80350 0.66015 1.00000
  O3 O 0.58331 0.66015 0.80350 1.00000
  O4 O 0.91669 0.19650 0.33985 1.00000
  O5 O 0.74432 0.02379 0.61384 1.00000
  O6 O 0.75568 0.38616 0.97621 1.00000
  O7 O 0.25568 0.97621 0.38616 1.00000
  O8 O 0.24432 0.61384 0.02379 1.00000
  O9 O 0.06889 0.19974 0.00468 1.00000
  O10 O 0.43111 0.99532 0.80026 1.00000
  O11 O 0.93111 0.80026 0.99532 1.00000
  O12 O 0.56889 0.00468 0.19974 1.00000
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