Navigation

HEAS Data Platform · Materials Science Database

Se2SO6

Alexandria ALEX

Alex-ID: agm005758960 · Space group: Pc (#7)

Basic Information

Formula
Se2SO6
Alex-ID
agm005758960
Elements
3
Sites
18
Space group
Pc (#7)
Crystal system
monoclinic
Volume
374.90
ų
Cell a
4.5751
Å
Cell b
4.5277
Å
Cell c
19.6047
Å
α angle
90.00
°
β angle
112.61
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Se2SO6
Se
4.00 · 22.2%
S
2.00 · 11.1%
O
12.00 · 66.7%

Energy & Stability

Energy above hull
0.0312
eV/atom
Formation energy
-1.3199
eV/atom
Corrected total energy
-105.4739
eV
Raw total energy
-95.7195
eV

Electronic Structure

Indirect band gap
2.7248
eV
Direct band gap
2.7626
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_3102_spg7

Decomposition

SO2 SeO2

Computed at

2023-07-13 01:51:28.500728

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: agm005758960).

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 agm005758960
data_agm005758960
_cell_length_a     4.57507
_cell_length_b     4.52775
_cell_length_c     19.60470
_cell_angle_alpha  90.00216
_cell_angle_beta   112.60890
_cell_angle_gamma  89.99916
_cell_volume       374.89781
_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
  Se1 Se 0.85863 0.83287 0.81124 1.00000
  Se2 Se 0.59285 0.33186 0.68242 1.00000
  Se3 Se 0.35822 0.66718 0.31125 1.00000
  Se4 Se 0.09229 0.16815 0.18244 1.00000
  S1 S 0.47203 0.63384 0.00371 1.00000
  S2 S 0.97284 0.86617 0.50372 1.00000
  O1 O 0.25759 0.05422 0.28202 1.00000
  O2 O 0.21126 0.33603 0.65995 1.00000
  O3 O 0.33914 0.34874 0.97417 1.00000
  O4 O 0.31591 0.84043 0.53561 1.00000
  O5 O 0.24343 0.84035 0.83872 1.00000
  O6 O 0.20908 0.55407 0.21211 1.00000
  O7 O 0.70964 0.94597 0.71210 1.00000
  O8 O 0.74301 0.65968 0.33869 1.00000
  O9 O 0.81512 0.65931 0.03567 1.00000
  O10 O 0.84014 0.15133 0.47419 1.00000
  O11 O 0.71075 0.16394 0.15999 1.00000
  O12 O 0.75806 0.44583 0.78201 1.00000
Get direct link