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AsSe5O3

Alexandria ALEX

Alex-ID: agm072557774 · Space group: P1 (#1)

Basic Information

Formula
AsSe5O3
Alex-ID
agm072557774
Elements
3
Sites
9
Space group
P1 (#1)
Crystal system
triclinic
Volume
231.84
ų
Cell a
4.1305
Å
Cell b
4.5716
Å
Cell c
12.7029
Å
α angle
95.98
°
β angle
88.30
°
γ angle
103.64
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AsSe5O3
As
1.00 · 11.1%
Se
5.00 · 55.6%
O
3.00 · 33.3%

Energy & Stability

Energy above hull
0.1980
eV/atom
Formation energy
-0.5431
eV/atom
Corrected total energy
-41.8650
eV
Raw total energy
-39.7582
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.6941
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C5_1305_spg1

Decomposition

As2O3 SeO2 Se

Computed at

2024-09-24 20:55:29.691392

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: agm072557774).

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 agm072557774
data_agm072557774
_cell_length_a     4.13054
_cell_length_b     4.57160
_cell_length_c     12.70292
_cell_angle_alpha  95.97991
_cell_angle_beta   88.30367
_cell_angle_gamma  103.63626
_cell_volume       231.83840
_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 0.00641 0.02298 0.79721 1.00000
  Se1 Se 0.69816 0.96596 0.97614 1.00000
  Se2 Se 0.53343 0.73337 0.33955 1.00000
  Se3 Se 0.41765 0.44847 0.97801 1.00000
  Se4 Se 0.69978 0.42393 0.64274 1.00000
  Se5 Se 0.04610 0.75882 0.24642 1.00000
  O1 O 0.00317 0.46902 0.55584 1.00000
  O2 O 0.91406 0.37599 0.76628 1.00000
  O3 O 0.68124 0.80147 0.69783 1.00000
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