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Dy(S3F)2

Alexandria ALEX

Alex-ID: agm005673040 · Space group: P-1 (#2)

Basic Information

Formula
Dy(S3F)2
Alex-ID
agm005673040
Elements
3
Sites
9
Space group
P-1 (#2)
Crystal system
triclinic
Volume
223.64
ų
Cell a
3.5406
Å
Cell b
8.1017
Å
Cell c
9.0233
Å
α angle
118.62
°
β angle
97.60
°
γ angle
92.23
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy(S3F)2
Dy
1.00 · 11.1%
S
6.00 · 66.7%
F
2.00 · 22.2%

Energy & Stability

Energy above hull
0.1295
eV/atom
Formation energy
-1.7148
eV/atom
Corrected total energy
-47.6426
eV
Raw total energy
-43.6618
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.1322
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_1757_spg2

Decomposition

DyS18 DyF3

Computed at

2023-07-07 03:42:22.138393

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: agm005673040).

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 agm005673040
data_agm005673040
_cell_length_a     3.54057
_cell_length_b     8.10168
_cell_length_c     9.02328
_cell_angle_alpha  118.62464
_cell_angle_beta   97.59929
_cell_angle_gamma  92.22842
_cell_volume       223.63872
_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
  Dy1 Dy 0.00000 0.00000 0.00000 1.00000
  S1 S 0.07245 0.52699 0.23967 1.00000
  S2 S 0.92755 0.47301 0.76033 1.00000
  S3 S 0.84119 0.66415 0.68040 1.00000
  S4 S 0.82432 0.21385 0.57452 1.00000
  S5 S 0.17568 0.78615 0.42548 1.00000
  S6 S 0.15881 0.33585 0.31960 1.00000
  F1 F 0.51684 0.89887 0.07905 1.00000
  F2 F 0.48316 0.10113 0.92095 1.00000
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