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Zr(SBr2)2

Alexandria ALEX

Alex-ID: agm005995561 · Space group: P-1 (#2)

Basic Information

Formula
Zr(SBr2)2
Alex-ID
agm005995561
Elements
3
Sites
7
Space group
P-1 (#2)
Crystal system
triclinic
Volume
261.21
ų
Cell a
3.8049
Å
Cell b
6.7874
Å
Cell c
10.4344
Å
α angle
99.86
°
β angle
100.30
°
γ angle
88.70
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zr(SBr2)2
Zr
1.00 · 14.3%
S
2.00 · 28.6%
Br
4.00 · 57.1%

Energy & Stability

Energy above hull
0.1272
eV/atom
Formation energy
-1.0053
eV/atom
Corrected total energy
-30.5318
eV
Raw total energy
-29.2049
eV

Electronic Structure

Indirect band gap
0.0551
eV
Direct band gap
0.1146
eV
DOS at Fermi level
2.8963
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_2653_spg12

Decomposition

Zr(SBr)2 ZrBr4 S8Br

Computed at

2023-10-16 06:03:10

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: agm005995561).

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 agm005995561
data_agm005995561
_cell_length_a     3.80490
_cell_length_b     6.78741
_cell_length_c     10.43437
_cell_angle_alpha  99.86207
_cell_angle_beta   100.29703
_cell_angle_gamma  88.69811
_cell_volume       261.20569
_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 0.00000 0.00000 0.00000 1.00000
  S1 S 0.20945 0.41634 0.49416 1.00000
  S2 S 0.79055 0.58366 0.50584 1.00000
  Br1 Br 0.10882 0.84262 0.20929 1.00000
  Br2 Br 0.89118 0.15738 0.79071 1.00000
  Br3 Br 0.45800 0.73612 0.89249 1.00000
  Br4 Br 0.54200 0.26388 0.10751 1.00000
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