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Zr(SBr)2

Alexandria ALEX

Alex-ID: agm002236554 · Space group: C2/m (#12)

Basic Information

Formula
Zr(SBr)2
Alex-ID
agm002236554
Elements
3
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
306.86
ų
Cell a
6.8828
Å
Cell b
6.9951
Å
Cell c
7.8519
Å
α angle
79.77
°
β angle
68.81
°
γ angle
60.53
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zr(SBr)2
S
4.00 · 40.0%
Br
4.00 · 40.0%
Zr
2.00 · 20.0%

Energy & Stability

Energy above hull
0.0006
eV/atom
Formation energy
-1.4420
eV/atom
Corrected total energy
-54.7171
eV
Raw total energy
-52.0633
eV

Electronic Structure

Indirect band gap
1.4765
eV
Direct band gap
1.5218
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_111_spg12

Decomposition

Zr(SBr)2

Computed at

2018-07-14 05:11:32

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: agm002236554).

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 agm002236554
data_agm002236554
_cell_length_a     6.88275
_cell_length_b     6.99507
_cell_length_c     7.85195
_cell_angle_alpha  79.76509
_cell_angle_beta   68.80573
_cell_angle_gamma  60.53039
_cell_volume       306.86115
_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
  S1 S 0.13725 0.99992 0.72716 1.00000
  S2 S 0.86275 0.00008 0.27284 1.00000
  S3 S 0.69500 0.00003 0.10178 1.00000
  S4 S 0.30500 0.99997 0.89822 1.00000
  Br1 Br 0.56601 0.41722 0.77917 1.00000
  Br2 Br 0.01672 0.41734 0.22083 1.00000
  Br3 Br 0.43399 0.58278 0.22083 1.00000
  Br4 Br 0.98328 0.58266 0.77917 1.00000
  Zr1 Zr 0.85864 0.28271 0.00000 1.00000
  Zr2 Zr 0.14136 0.71729 1.00000 1.00000
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