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LiTh3Tl4

Alexandria ALEX

Alex-ID: agm005993363 · Space group: P4/mmm (#123)

Basic Information

Formula
LiTh3Tl4
Alex-ID
agm005993363
Elements
3
Sites
8
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
216.97
ų
Cell a
3.5580
Å
Cell b
3.5580
Å
Cell c
17.1391
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiTh3Tl4
Tl
4.00 · 50.0%
Th
3.00 · 37.5%
Li
1.00 · 12.5%

Energy & Stability

Energy above hull
0.0019
eV/atom
Formation energy
-0.1657
eV/atom
Corrected total energy
-34.9714
eV
Raw total energy
-34.9714
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.2152
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB3C4_38_spg123

Decomposition

LiThTl2 ThTl

Computed at

2023-09-29 05:12:46.875985

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: agm005993363).

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 agm005993363
data_agm005993363
_cell_length_a     3.55798
_cell_length_b     3.55798
_cell_length_c     17.13907
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       216.96747
_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 0.90472 1.00000
  Tl2 Tl 0.00000 0.00000 0.09528 1.00000
  Tl3 Tl 0.00000 0.00000 0.36430 1.00000
  Tl4 Tl 0.00000 0.00000 0.63570 1.00000
  Th1 Th 0.50000 0.50000 0.22979 1.00000
  Th2 Th 0.50000 0.50000 0.50000 1.00000
  Th3 Th 0.50000 0.50000 0.77021 1.00000
  Li1 Li 0.50000 0.50000 0.00000 1.00000
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