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Hf(TlBr3)2

Alexandria ALEX

Alex-ID: agm052158751 · Space group: I4mm (#107)

Basic Information

Formula
Hf(TlBr3)2
Alex-ID
agm052158751
Elements
3
Sites
9
Space group
I4mm (#107)
Crystal system
tetragonal
Volume
323.21
ų
Cell a
7.7651
Å
Cell b
7.7651
Å
Cell c
7.7651
Å
α angle
121.50
°
β angle
121.50
°
γ angle
87.42
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hf(TlBr3)2
Hf
1.00 · 11.1%
Tl
2.00 · 22.2%
Br
6.00 · 66.7%

Energy & Stability

Energy above hull
0.0173
eV/atom
Formation energy
-1.1918
eV/atom
Corrected total energy
-35.4493
eV
Raw total energy
-35.4493
eV

Electronic Structure

Indirect band gap
3.0385
eV
Direct band gap
3.0385
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_680_spg12

Decomposition

Hf(TlBr3)2

Computed at

2024-11-09 12:51:01.841178

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: agm052158751).

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 agm052158751
data_agm052158751
_cell_length_a     7.76514
_cell_length_b     7.76514
_cell_length_c     7.76514
_cell_angle_alpha  121.50170
_cell_angle_beta   121.50170
_cell_angle_gamma  87.41809
_cell_volume       323.20850
_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
  Hf1 Hf 0.98835 0.98835 0.00000 1.00000
  Tl1 Tl 0.79680 0.29680 0.50000 1.00000
  Tl2 Tl 0.29680 0.79680 0.50000 1.00000
  Br1 Br 0.75455 0.75455 0.00000 1.00000
  Br2 Br 0.74091 0.23031 0.00000 1.00000
  Br3 Br 0.23031 0.74091 0.00000 1.00000
  Br4 Br 0.74091 0.74091 0.51060 1.00000
  Br5 Br 0.23031 0.23031 0.48940 1.00000
  Br6 Br 0.22108 0.22108 0.00000 1.00000
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