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LiHfTl

Alexandria ALEX

Alex-ID: agm003092011 · Space group: P4mm (#99)

Basic Information

Formula
LiHfTl
Alex-ID
agm003092011
Elements
3
Sites
6
Space group
P4mm (#99)
Crystal system
tetragonal
Volume
128.66
ų
Cell a
3.2302
Å
Cell b
3.2302
Å
Cell c
12.3306
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiHfTl
Tl
2.00 · 33.3%
Hf
2.00 · 33.3%
Li
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0890
eV/atom
Formation energy
-0.0599
eV/atom
Corrected total energy
-28.8267
eV
Raw total energy
-28.8267
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0412
eV
DOS at Fermi level
4.1251
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_260_spg129

Decomposition

Hf LiTl

Computed at

2015-06-19 03:15:54

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: agm003092011).

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 agm003092011
data_agm003092011
_cell_length_a     3.23016
_cell_length_b     3.23016
_cell_length_c     12.33056
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00066
_cell_volume       128.65663
_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 0.83118 1.00000
  Tl2 Tl 0.00000 0.00000 0.51086 1.00000
  Hf1 Hf 0.00000 0.00000 0.19192 1.00000
  Hf2 Hf 0.50000 0.50000 0.02913 1.00000
  Li1 Li 0.50000 0.50000 0.37037 1.00000
  Li2 Li 0.50000 0.50000 0.67273 1.00000
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