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AlS(O2F)2

Alexandria ALEX

Alex-ID: agm004852286 · Space group: Pmn2_1 (#31)

Basic Information

Formula
AlS(O2F)2
Alex-ID
agm004852286
Elements
4
Sites
16
Space group
Pmn2_1 (#31)
Crystal system
orthorhombic
Volume
226.97
ų
Cell a
6.4896
Å
Cell b
6.9051
Å
Cell c
5.0651
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AlS(O2F)2
Al
2.00 · 12.5%
S
2.00 · 12.5%
O
8.00 · 50.0%
F
4.00 · 25.0%

Energy & Stability

Energy above hull
0.3158
eV/atom
Formation energy
-2.3274
eV/atom
Corrected total energy
-98.3327
eV
Raw total energy
-91.3874
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0190
eV
DOS at Fermi level
9.0642
Total magnetisation
2.0656
μB

Additional Information

Prototype ID

ABC2D4_717_spg31

Decomposition

SO5 S(OF)2 Al2(SO4)3 AlF3

Computed at

2023-01-27 23:58:29.655194

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: agm004852286).

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 agm004852286
data_agm004852286
_cell_length_a     6.48964
_cell_length_b     6.90508
_cell_length_c     5.06508
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00277
_cell_volume       226.97358
_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
  Al1 Al 0.22813 0.25676 0.50000 1.00000
  Al2 Al 0.72811 0.74323 0.00000 1.00000
  S1 S 0.51010 0.89682 0.50000 1.00000
  S2 S 0.01008 0.10318 0.00000 1.00000
  O1 O 0.17913 0.96410 0.00000 1.00000
  O2 O 0.67917 0.03591 0.50000 1.00000
  O3 O 0.30332 0.99436 0.50000 1.00000
  O4 O 0.80329 0.00565 0.00000 1.00000
  O5 O 0.51457 0.77291 0.74098 1.00000
  O6 O 0.01457 0.22710 0.24098 1.00000
  O7 O 0.01457 0.22710 0.75902 1.00000
  O8 O 0.51457 0.77291 0.25902 1.00000
  F1 F 0.37509 0.36523 0.25951 1.00000
  F2 F 0.37509 0.36523 0.74049 1.00000
  F3 F 0.87506 0.63476 0.75951 1.00000
  F4 F 0.87506 0.63476 0.24049 1.00000
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