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HfTl2(I2F)2

Alexandria ALEX

Alex-ID: agm004565741 · Space group: C2/m (#12)

Basic Information

Formula
HfTl2(I2F)2
Alex-ID
agm004565741
Elements
4
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
349.62
ų
Cell a
7.0732
Å
Cell b
7.2991
Å
Cell c
7.2991
Å
α angle
69.74
°
β angle
96.99
°
γ angle
96.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HfTl2(I2F)2
Hf
1.00 · 11.1%
Tl
2.00 · 22.2%
I
4.00 · 44.4%
F
2.00 · 22.2%

Energy & Stability

Energy above hull
0.0670
eV/atom
Formation energy
-1.6405
eV/atom
Corrected total energy
-38.4920
eV
Raw total energy
-38.4920
eV

Electronic Structure

Indirect band gap
2.3304
eV
Direct band gap
2.4662
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D4_241_spg12

Decomposition

Hf(TlI3)2 TlI HfF4

Computed at

2022-06-19 14:35:39.865234

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: agm004565741).

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 agm004565741
data_agm004565741
_cell_length_a     7.07318
_cell_length_b     7.29914
_cell_length_c     7.29914
_cell_angle_alpha  69.73943
_cell_angle_beta   96.98561
_cell_angle_gamma  96.98561
_cell_volume       349.61943
_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 0.50000 0.00000 0.00000 1.00000
  Tl1 Tl 0.37416 0.65395 0.65395 1.00000
  Tl2 Tl 0.62584 0.34605 0.34605 1.00000
  I1 I 0.24689 0.64714 0.13653 1.00000
  I2 I 0.75311 0.86347 0.35286 1.00000
  I3 I 0.75311 0.35286 0.86347 1.00000
  I4 I 0.24689 0.13653 0.64714 1.00000
  F1 F 0.37089 0.13388 0.13388 1.00000
  F2 F 0.62911 0.86612 0.86612 1.00000
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