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Cu(SBr3)2

Alexandria ALEX

Alex-ID: agm002236615 · Space group: P-1 (#2)

Basic Information

Formula
Cu(SBr3)2
Alex-ID
agm002236615
Elements
3
Sites
9
Space group
P-1 (#2)
Crystal system
triclinic
Volume
297.60
ų
Cell a
4.5379
Å
Cell b
7.2806
Å
Cell c
9.3681
Å
α angle
103.32
°
β angle
98.49
°
γ angle
90.45
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cu(SBr3)2
S
2.00 · 22.2%
Cu
1.00 · 11.1%
Br
6.00 · 66.7%

Energy & Stability

Energy above hull
0.0499
eV/atom
Formation energy
-0.1976
eV/atom
Corrected total energy
-24.2303
eV
Raw total energy
-22.9034
eV

Electronic Structure

Indirect band gap
0.0515
eV
Direct band gap
0.3936
eV
DOS at Fermi level
0.1235
Total magnetisation
1.0001
μB

Additional Information

Prototype ID

AB2C6_70_spg2

Decomposition

SBr CuBr2 Br

Computed at

2018-07-09 04:04:54

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: agm002236615).

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 agm002236615
data_agm002236615
_cell_length_a     4.53794
_cell_length_b     7.28059
_cell_length_c     9.36808
_cell_angle_alpha  103.31867
_cell_angle_beta   98.49136
_cell_angle_gamma  90.44684
_cell_volume       297.60340
_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 0.22774 0.27576 0.29607 1.00000
  S2 S 0.77226 0.72424 0.70393 1.00000
  Cu1 Cu 0.50000 0.50000 0.50000 1.00000
  Br1 Br 0.52901 0.98847 0.69655 1.00000
  Br2 Br 0.19344 0.34742 0.62839 1.00000
  Br3 Br 0.80656 0.65258 0.37161 1.00000
  Br4 Br 0.27113 0.32364 0.07382 1.00000
  Br5 Br 0.72887 0.67636 0.92618 1.00000
  Br6 Br 0.47099 0.01153 0.30345 1.00000
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