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Ti(CuBr3)2

Alexandria ALEX

Alex-ID: agm003499323 · Space group: C2/c (#15)

Basic Information

Formula
Ti(CuBr3)2
Alex-ID
agm003499323
Elements
3
Sites
18
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
558.26
ų
Cell a
6.7290
Å
Cell b
9.2436
Å
Cell c
9.2436
Å
α angle
78.30
°
β angle
84.22
°
γ angle
84.22
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ti(CuBr3)2
Ti
2.00 · 11.1%
Cu
4.00 · 22.2%
Br
12.00 · 66.7%

Energy & Stability

Energy above hull
0.0782
eV/atom
Formation energy
-0.7055
eV/atom
Corrected total energy
-65.2034
eV
Raw total energy
-65.2034
eV

Electronic Structure

Indirect band gap
0.2407
eV
Direct band gap
0.3028
eV
DOS at Fermi level
1.8513
Total magnetisation
0.0741
μB

Additional Information

Prototype ID

AB2C6_850_spg15

Decomposition

CuBr TiBr4

Computed at

2022-05-03 07:00:48.702488

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: agm003499323).

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 agm003499323
data_agm003499323
_cell_length_a     6.72901
_cell_length_b     9.24362
_cell_length_c     9.24362
_cell_angle_alpha  78.30220
_cell_angle_beta   84.22454
_cell_angle_gamma  84.22454
_cell_volume       558.25510
_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
  Ti1 Ti 0.25000 0.09679 0.90321 1.00000
  Ti2 Ti 0.75000 0.90321 0.09679 1.00000
  Cu1 Cu 0.20647 0.52625 0.67057 1.00000
  Cu2 Cu 0.29353 0.32943 0.47375 1.00000
  Cu3 Cu 0.79353 0.47375 0.32943 1.00000
  Cu4 Cu 0.70647 0.67057 0.52625 1.00000
  Br1 Br 0.35916 0.72376 0.52107 1.00000
  Br2 Br 0.14084 0.47893 0.27624 1.00000
  Br3 Br 0.64084 0.27624 0.47893 1.00000
  Br4 Br 0.85916 0.52107 0.72376 1.00000
  Br5 Br 0.85004 0.87310 0.34743 1.00000
  Br6 Br 0.64996 0.65257 0.12690 1.00000
  Br7 Br 0.14996 0.12690 0.65257 1.00000
  Br8 Br 0.35004 0.34743 0.87310 1.00000
  Br9 Br 0.09226 0.83296 0.96757 1.00000
  Br10 Br 0.40774 0.03243 0.16704 1.00000
  Br11 Br 0.90774 0.16704 0.03243 1.00000
  Br12 Br 0.59226 0.96757 0.83296 1.00000
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