Navigation

HEAS Data Platform · Materials Science Database

As2SeO6

Alexandria ALEX

Alex-ID: agm097240367 · Space group: P1 (#1)

Basic Information

Formula
As2SeO6
Alex-ID
agm097240367
Elements
3
Sites
9
Space group
P1 (#1)
Crystal system
triclinic
Volume
174.97
ų
Cell a
4.8747
Å
Cell b
5.6628
Å
Cell c
6.5017
Å
α angle
84.63
°
β angle
78.66
°
γ angle
91.82
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
As2SeO6
As
2.00 · 22.2%
Se
1.00 · 11.1%
O
6.00 · 66.7%

Energy & Stability

Energy above hull
0.1328
eV/atom
Formation energy
-1.3149
eV/atom
Corrected total energy
-54.3730
eV
Raw total energy
-50.1592
eV

Electronic Structure

Indirect band gap
3.3187
eV
Direct band gap
3.3770
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_861_spg12

Decomposition

SeO2 AsO2

Computed at

2025-04-08 13:59:12

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: agm097240367).

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 agm097240367
data_agm097240367
_cell_length_a     4.87468
_cell_length_b     5.66280
_cell_length_c     6.50174
_cell_angle_alpha  84.63361
_cell_angle_beta   78.65714
_cell_angle_gamma  91.82108
_cell_volume       174.96761
_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
  As1 As 0.69445 0.82813 0.88866 1.00000
  As2 As 0.24436 0.79574 0.53588 1.00000
  Se1 Se 0.66250 0.46265 0.27494 1.00000
  O1 O 0.51688 0.54321 0.05239 1.00000
  O2 O 0.38853 0.49025 0.49185 1.00000
  O3 O 0.91412 0.66645 0.26206 1.00000
  O4 O 0.93354 0.65979 0.71266 1.00000
  O5 O 0.72370 0.18183 0.28752 1.00000
  O6 O 0.42191 0.87195 0.74405 1.00000
Get direct link