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AsSF3

Alexandria ALEX

Alex-ID: agm003727554 · Space group: P-1 (#2)

Basic Information

Formula
AsSF3
Alex-ID
agm003727554
Elements
3
Sites
10
Space group
P-1 (#2)
Crystal system
triclinic
Volume
234.68
ų
Cell a
7.0325
Å
Cell b
7.4074
Å
Cell c
6.8358
Å
α angle
87.58
°
β angle
58.96
°
γ angle
55.38
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AsSF3
As
2.00 · 20.0%
S
2.00 · 20.0%
F
6.00 · 60.0%

Energy & Stability

Energy above hull
0.0952
eV/atom
Formation energy
-1.9903
eV/atom
Corrected total energy
-45.9807
eV
Raw total energy
-44.6538
eV

Electronic Structure

Indirect band gap
1.0550
eV
Direct band gap
1.0579
eV
DOS at Fermi level
-0.0485
Total magnetisation
2.0000
μB

Additional Information

Prototype ID

ABC3_1232_spg166

Decomposition

AsS15 S5F AsF3

Computed at

2022-04-15 20:55:39.818974

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: agm003727554).

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 agm003727554
data_agm003727554
_cell_length_a     7.03254
_cell_length_b     7.40742
_cell_length_c     6.83585
_cell_angle_alpha  87.58017
_cell_angle_beta   58.96053
_cell_angle_gamma  55.38085
_cell_volume       234.68056
_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 0.02088 0.95025 0.81340 1.00000
  As2 As 0.40473 0.24645 0.66622 1.00000
  S1 S 0.75432 0.54728 0.58695 1.00000
  S2 S 0.67345 0.64891 0.89005 1.00000
  F1 F 0.39759 0.08100 0.49368 1.00000
  F2 F 0.02562 0.76542 0.98752 1.00000
  F3 F 0.64055 0.15128 0.98118 1.00000
  F4 F 0.02839 0.11578 0.98548 1.00000
  F5 F 0.40142 0.43078 0.49166 1.00000
  F6 F 0.78497 0.04509 0.49939 1.00000
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