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LiHf2Tl

Alexandria ALEX

Alex-ID: agm002848422 · Space group: I-42d (#122)

Basic Information

Formula
LiHf2Tl
Alex-ID
agm002848422
Elements
3
Sites
8
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
171.74
ų
Cell a
7.8822
Å
Cell b
7.8822
Å
Cell c
6.2214
Å
α angle
50.69
°
β angle
50.69
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiHf2Tl
Tl
2.00 · 25.0%
Hf
4.00 · 50.0%
Li
2.00 · 25.0%

Energy & Stability

Energy above hull
0.6007
eV/atom
Formation energy
0.4891
eV/atom
Corrected total energy
-44.4614
eV
Raw total energy
-44.4614
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.2633
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_185_spg122

Decomposition

Hf LiTl

Computed at

2023-03-26 04:23:14.627639

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: agm002848422).

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 agm002848422
data_agm002848422
_cell_length_a     7.88221
_cell_length_b     7.88221
_cell_length_c     6.22137
_cell_angle_alpha  50.69274
_cell_angle_beta   50.69274
_cell_angle_gamma  90.00000
_cell_volume       171.73740
_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
  Tl1 Tl 0.00000 0.00000 0.00000 1.00000
  Tl2 Tl 0.75000 0.25000 0.50000 1.00000
  Hf1 Hf 0.61160 0.12500 0.25000 1.00000
  Hf2 Hf 0.13840 0.62500 0.25000 1.00000
  Hf3 Hf 0.37500 0.38840 0.75000 1.00000
  Hf4 Hf 0.87500 0.86160 0.75000 1.00000
  Li1 Li 0.50000 0.50000 0.00000 1.00000
  Li2 Li 0.25000 0.75000 0.50000 1.00000
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