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Ti2Tl3Br7

Alexandria ALEX

Alex-ID: agm101197873 · Space group: P1 (#1)

Basic Information

Formula
Ti2Tl3Br7
Alex-ID
agm101197873
Elements
3
Sites
12
Space group
P1 (#1)
Crystal system
triclinic
Volume
480.73
ų
Cell a
7.0831
Å
Cell b
7.1362
Å
Cell c
11.1767
Å
α angle
87.94
°
β angle
79.75
°
γ angle
60.04
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ti2Tl3Br7
Ti
2.00 · 16.7%
Tl
3.00 · 25.0%
Br
7.00 · 58.3%

Energy & Stability

Energy above hull
0.1474
eV/atom
Formation energy
-0.8486
eV/atom
Corrected total energy
-44.7821
eV
Raw total energy
-44.7821
eV

Electronic Structure

Indirect band gap
0.1507
eV
Direct band gap
0.2056
eV
DOS at Fermi level
6.8412
Total magnetisation
4.0000
μB

Additional Information

Prototype ID

A2B3C7_278_spg2

Decomposition

TlBr TiBr2

Computed at

2025-05-17 16:50:17

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: agm101197873).

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 agm101197873
data_agm101197873
_cell_length_a     7.08308
_cell_length_b     7.13622
_cell_length_c     11.17668
_cell_angle_alpha  87.93726
_cell_angle_beta   79.75157
_cell_angle_gamma  60.04385
_cell_volume       480.73353
_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 0.64986 0.68296 0.99025 1.00000
  Ti2 Ti 0.33528 0.36401 0.99048 1.00000
  Tl1 Tl 0.00536 0.00659 0.03390 1.00000
  Tl2 Tl 0.81543 0.79133 0.36286 1.00000
  Tl3 Tl 0.15624 0.93998 0.65349 1.00000
  Br1 Br 0.57050 0.59392 0.49665 1.00000
  Br2 Br 0.94710 0.45360 0.13606 1.00000
  Br3 Br 0.52883 0.03369 0.13540 1.00000
  Br4 Br 0.36780 0.60757 0.15508 1.00000
  Br5 Br 0.03697 0.63623 0.84835 1.00000
  Br6 Br 0.67140 0.37709 0.85165 1.00000
  Br7 Br 0.41524 0.01304 0.84582 1.00000
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