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HfTlI5

Alexandria ALEX

Alex-ID: agm005755428 · Space group: C2/c (#15)

Basic Information

Formula
HfTlI5
Alex-ID
agm005755428
Elements
3
Sites
14
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
652.71
ų
Cell a
8.1764
Å
Cell b
8.1764
Å
Cell c
11.5749
Å
α angle
94.73
°
β angle
113.45
°
γ angle
108.66
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HfTlI5
Hf
2.00 · 14.3%
Tl
2.00 · 14.3%
I
10.00 · 71.4%

Energy & Stability

Energy above hull
0.0760
eV/atom
Formation energy
-0.7659
eV/atom
Corrected total energy
-50.8636
eV
Raw total energy
-50.8635
eV

Electronic Structure

Indirect band gap
1.7387
eV
Direct band gap
1.8454
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC5_421_spg15

Decomposition

HfI4 Hf(TlI3)2

Computed at

2023-07-14 06:26:13.916079

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: agm005755428).

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 agm005755428
data_agm005755428
_cell_length_a     8.17643
_cell_length_b     8.17643
_cell_length_c     11.57486
_cell_angle_alpha  94.72886
_cell_angle_beta   113.44646
_cell_angle_gamma  108.66435
_cell_volume       652.71467
_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 0.00000 0.00000 0.00000 1.00000
  Hf2 Hf 0.50000 0.00000 0.50000 1.00000
  Tl1 Tl 0.72593 0.47593 0.25000 1.00000
  Tl2 Tl 0.27407 0.52407 0.75000 1.00000
  I1 I 0.81084 0.10903 0.12739 1.00000
  I2 I 0.13054 0.81702 0.48288 1.00000
  I3 I 0.51837 0.31655 0.62739 1.00000
  I4 I 0.34733 0.09733 0.25000 1.00000
  I5 I 0.83414 0.64767 0.01712 1.00000
  I6 I 0.16586 0.35233 0.98288 1.00000
  I7 I 0.65267 0.90267 0.75000 1.00000
  I8 I 0.48163 0.68345 0.37261 1.00000
  I9 I 0.86946 0.18298 0.51712 1.00000
  I10 I 0.18916 0.89097 0.87261 1.00000
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