Navigation

HEAS Data Platform · Materials Science Database

CuSiBr2

Alexandria ALEX

Alex-ID: agm002892292 · Space group: I-42d (#122)

Basic Information

Formula
CuSiBr2
Alex-ID
agm002892292
Elements
3
Sites
8
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
197.54
ų
Cell a
7.0225
Å
Cell b
7.0225
Å
Cell c
6.3798
Å
α angle
56.61
°
β angle
56.61
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CuSiBr2
Si
2.00 · 25.0%
Cu
2.00 · 25.0%
Br
4.00 · 50.0%

Energy & Stability

Energy above hull
0.8455
eV/atom
Formation energy
0.3340
eV/atom
Corrected total energy
-23.1854
eV
Raw total energy
-23.1854
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0807
eV
DOS at Fermi level
2.0465
Total magnetisation
1.9546
μB

Additional Information

Prototype ID

ABC2_33_spg122

Decomposition

SiBr3 Cu15Si4 Si

Computed at

2016-03-14 07:53:05

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: agm002892292).

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 agm002892292
data_agm002892292
_cell_length_a     7.02248
_cell_length_b     7.02248
_cell_length_c     6.37985
_cell_angle_alpha  56.60800
_cell_angle_beta   56.60800
_cell_angle_gamma  90.00000
_cell_volume       197.53697
_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
  Si1 Si 0.50000 0.50000 0.00000 1.00000
  Si2 Si 0.25000 0.75000 0.50000 1.00000
  Cu1 Cu 0.00000 0.00000 0.00000 1.00000
  Cu2 Cu 0.75000 0.25000 0.50000 1.00000
  Br1 Br 0.66657 0.12500 0.25000 1.00000
  Br2 Br 0.08343 0.62500 0.25000 1.00000
  Br3 Br 0.37500 0.33343 0.75000 1.00000
  Br4 Br 0.87500 0.91657 0.75000 1.00000
Get direct link