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Zr(S3F)2

Alexandria ALEX

Alex-ID: agm005672952 · Space group: P1 (#1)

Basic Information

Formula
Zr(S3F)2
Alex-ID
agm005672952
Elements
3
Sites
9
Space group
P1 (#1)
Crystal system
triclinic
Volume
230.42
ų
Cell a
3.9811
Å
Cell b
7.3423
Å
Cell c
8.4872
Å
α angle
109.86
°
β angle
98.43
°
γ angle
90.25
°

Composition

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

Energy & Stability

Energy above hull
0.1456
eV/atom
Formation energy
-1.6010
eV/atom
Corrected total energy
-50.5634
eV
Raw total energy
-46.5826
eV

Electronic Structure

Indirect band gap
1.6242
eV
Direct band gap
1.6242
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_2251_spg1

Decomposition

S5F ZrS11 ZrF4

Computed at

2023-07-07 04:38:46.271744

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: agm005672952).

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 agm005672952
data_agm005672952
_cell_length_a     3.98114
_cell_length_b     7.34233
_cell_length_c     8.48718
_cell_angle_alpha  109.85917
_cell_angle_beta   98.42865
_cell_angle_gamma  90.24657
_cell_volume       230.42314
_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
  Zr1 Zr 0.84679 0.00416 0.96217 1.00000
  S1 S 0.96009 0.31760 0.21535 1.00000
  S2 S 0.06327 0.68231 0.78935 1.00000
  S3 S 0.73137 0.77848 0.62594 1.00000
  S4 S 0.09438 0.16867 0.55863 1.00000
  S5 S 0.94297 0.86028 0.45165 1.00000
  S6 S 0.30963 0.22344 0.37707 1.00000
  F1 F 0.70211 0.86936 0.10202 1.00000
  F2 F 0.34940 0.09571 0.91782 1.00000
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