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TiCBr2

Alexandria ALEX

Alex-ID: agm002809944 · Space group: I-42d (#122)

Basic Information

Formula
TiCBr2
Alex-ID
agm002809944
Elements
3
Sites
8
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
190.43
ų
Cell a
9.7947
Å
Cell b
9.7947
Å
Cell c
7.2047
Å
α angle
47.18
°
β angle
47.18
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TiCBr2
C
2.00 · 25.0%
Br
4.00 · 50.0%
Ti
2.00 · 25.0%

Energy & Stability

Energy above hull
1.2417
eV/atom
Formation energy
0.2610
eV/atom
Corrected total energy
-38.8407
eV
Raw total energy
-38.8407
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0360
eV
DOS at Fermi level
6.3832
Total magnetisation
1.1985
μB

Additional Information

Prototype ID

ABC2_317_spg122

Decomposition

TiC Ti6CBr14 C

Computed at

2023-03-24 21:23:56.189505

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: agm002809944).

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 agm002809944
data_agm002809944
_cell_length_a     9.79466
_cell_length_b     9.79466
_cell_length_c     7.20470
_cell_angle_alpha  47.17659
_cell_angle_beta   47.17659
_cell_angle_gamma  90.00000
_cell_volume       190.42660
_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
  C1 C 0.50000 0.50000 0.00000 1.00000
  C2 C 0.25000 0.75000 0.50000 1.00000
  Br1 Br 0.79100 0.12500 0.25000 1.00000
  Br2 Br 0.95900 0.62500 0.25000 1.00000
  Br3 Br 0.37500 0.20900 0.75000 1.00000
  Br4 Br 0.87500 0.04100 0.75000 1.00000
  Ti1 Ti 0.00000 0.00000 0.00000 1.00000
  Ti2 Ti 0.75000 0.25000 0.50000 1.00000
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