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Ti2SeBr2

Alexandria ALEX

Alex-ID: agm002948741 · Space group: I4/mmm (#139)

Basic Information

Formula
Ti2SeBr2
Alex-ID
agm002948741
Elements
3
Sites
5
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
110.66
ų
Cell a
4.3581
Å
Cell b
4.3581
Å
Cell c
6.5910
Å
α angle
70.69
°
β angle
70.69
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ti2SeBr2
Se
1.00 · 20.0%
Br
2.00 · 40.0%
Ti
2.00 · 40.0%

Energy & Stability

Energy above hull
0.8745
eV/atom
Formation energy
-0.2626
eV/atom
Corrected total energy
-23.9390
eV
Raw total energy
-23.9390
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0174
eV
DOS at Fermi level
3.3389
Total magnetisation
2.0000
μB

Additional Information

Prototype ID

AB2C2_5_spg139

Decomposition

Ti5Se4 TiBr3 TiBr2

Computed at

2016-12-10 04:40:06

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: agm002948741).

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 agm002948741
data_agm002948741
_cell_length_a     4.35810
_cell_length_b     4.35810
_cell_length_c     6.59104
_cell_angle_alpha  70.69431
_cell_angle_beta   70.69431
_cell_angle_gamma  90.00000
_cell_volume       110.65850
_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
  Se1 Se 0.00000 0.00000 0.00000 1.00000
  Br1 Br 0.75000 0.25000 0.50000 1.00000
  Br2 Br 0.25000 0.75000 0.50000 1.00000
  Ti1 Ti 0.38643 0.38643 0.22713 1.00000
  Ti2 Ti 0.61357 0.61357 0.77287 1.00000
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