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TiCuBr2

Alexandria ALEX

Alex-ID: agm002898445 · Space group: I-42d (#122)

Basic Information

Formula
TiCuBr2
Alex-ID
agm002898445
Elements
3
Sites
8
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
205.41
ų
Cell a
6.0719
Å
Cell b
6.0719
Å
Cell c
7.0340
Å
α angle
64.43
°
β angle
64.43
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TiCuBr2
Cu
2.00 · 25.0%
Br
4.00 · 50.0%
Ti
2.00 · 25.0%

Energy & Stability

Energy above hull
0.8419
eV/atom
Formation energy
-0.0047
eV/atom
Corrected total energy
-30.8390
eV
Raw total energy
-30.8389
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.9655
Total magnetisation
5.8639
μB

Additional Information

Prototype ID

ABC2_7_spg122

Decomposition

Cu TiBr2

Computed at

2016-03-16 21:18:28

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: agm002898445).

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 agm002898445
data_agm002898445
_cell_length_a     6.07189
_cell_length_b     6.07189
_cell_length_c     7.03396
_cell_angle_alpha  64.43004
_cell_angle_beta   64.43004
_cell_angle_gamma  90.00000
_cell_volume       205.41267
_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
  Cu1 Cu 0.00000 0.00000 0.00000 1.00000
  Cu2 Cu 0.75000 0.25000 0.50000 1.00000
  Br1 Br 0.64847 0.12500 0.25000 1.00000
  Br2 Br 0.10153 0.62500 0.25000 1.00000
  Br3 Br 0.37500 0.35153 0.75000 1.00000
  Br4 Br 0.87500 0.89847 0.75000 1.00000
  Ti1 Ti 0.50000 0.50000 0.00000 1.00000
  Ti2 Ti 0.25000 0.75000 0.50000 1.00000
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