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AsS2O8F

Alexandria ALEX

Alex-ID: agm004884449 · Space group: C2/m (#12)

Basic Information

Formula
AsS2O8F
Alex-ID
agm004884449
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
162.27
ų
Cell a
4.7918
Å
Cell b
4.7918
Å
Cell c
7.8311
Å
α angle
83.30
°
β angle
83.30
°
γ angle
65.68
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AsS2O8F
As
1.00 · 8.3%
S
2.00 · 16.7%
O
8.00 · 66.7%
F
1.00 · 8.3%

Energy & Stability

Energy above hull
0.2761
eV/atom
Formation energy
-1.4944
eV/atom
Corrected total energy
-71.9235
eV
Raw total energy
-64.9782
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0012
eV
DOS at Fermi level
3.1581
Total magnetisation
0.7705
μB

Additional Information

Prototype ID

ABC2D8_718_spg12

Decomposition

S2O5F2 SO3 As2O5

Computed at

2023-01-03 00:17:21.717172

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: agm004884449).

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 agm004884449
data_agm004884449
_cell_length_a     4.79185
_cell_length_b     4.79185
_cell_length_c     7.83113
_cell_angle_alpha  83.30067
_cell_angle_beta   83.30067
_cell_angle_gamma  65.68062
_cell_volume       162.27351
_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 0.00000 0.00000 0.00000 1.00000
  S1 S 0.61788 0.61788 0.20517 1.00000
  S2 S 0.38212 0.38212 0.79483 1.00000
  O1 O 0.72689 0.26245 0.81691 1.00000
  O2 O 0.75013 0.75013 0.04411 1.00000
  O3 O 0.68165 0.68165 0.36484 1.00000
  O4 O 0.31835 0.31835 0.63516 1.00000
  O5 O 0.24987 0.24987 0.95589 1.00000
  O6 O 0.26245 0.72689 0.81691 1.00000
  O7 O 0.73755 0.27311 0.18309 1.00000
  O8 O 0.27311 0.73755 0.18309 1.00000
  F1 F 0.00000 0.00000 0.50000 1.00000
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