Navigation

HEAS Data Platform · Materials Science Database

HfTl2Br5Cl

Alexandria ALEX

Alex-ID: agm005167783 · Space group: I4mm (#107)

Basic Information

Formula
HfTl2Br5Cl
Alex-ID
agm005167783
Elements
4
Sites
9
Space group
I4mm (#107)
Crystal system
tetragonal
Volume
313.16
ų
Cell a
7.6255
Å
Cell b
7.6255
Å
Cell c
7.6255
Å
α angle
89.86
°
β angle
120.08
°
γ angle
120.08
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HfTl2Br5Cl
Hf
1.00 · 11.1%
Tl
2.00 · 22.2%
Br
5.00 · 55.6%
Cl
1.00 · 11.1%

Energy & Stability

Energy above hull
0.0177
eV/atom
Formation energy
-1.3134
eV/atom
Corrected total energy
-36.1250
eV
Raw total energy
-36.1250
eV

Electronic Structure

Indirect band gap
3.0248
eV
Direct band gap
3.0308
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D5_4_spg107

Decomposition

Hf(TlBr3)2 Hf(TlCl3)2

Computed at

2023-01-19 23:53:50.169273

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: agm005167783).

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 agm005167783
data_agm005167783
_cell_length_a     7.62554
_cell_length_b     7.62554
_cell_length_c     7.62554
_cell_angle_alpha  89.86080
_cell_angle_beta   120.08040
_cell_angle_gamma  120.08040
_cell_volume       313.16066
_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 1.00000 0.00667 0.00667 1.00000
  Tl1 Tl 0.50000 0.20747 0.70747 1.00000
  Tl2 Tl 0.50000 0.70747 0.20747 1.00000
  Br1 Br 0.48866 0.25586 0.25586 1.00000
  Br2 Br 0.51134 0.76720 0.76720 1.00000
  Br3 Br 0.00000 0.76720 0.25586 1.00000
  Br4 Br 0.00000 0.25586 0.76720 1.00000
  Br5 Br 1.00000 0.25001 0.25001 1.00000
  Cl1 Cl 0.00000 0.78230 0.78230 1.00000
Get direct link