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LiThTl3

Alexandria ALEX

Alex-ID: agm003723643 · Space group: Imma (#74)

Basic Information

Formula
LiThTl3
Alex-ID
agm003723643
Elements
3
Sites
10
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
256.30
ų
Cell a
4.8065
Å
Cell b
4.6409
Å
Cell c
11.9641
Å
α angle
101.18
°
β angle
101.55
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiThTl3
Li
2.00 · 20.0%
Th
2.00 · 20.0%
Tl
6.00 · 60.0%

Energy & Stability

Energy above hull
0.1599
eV/atom
Formation energy
-0.0193
eV/atom
Corrected total energy
-33.0626
eV
Raw total energy
-33.0626
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0202
eV
DOS at Fermi level
4.5669
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_5084_spg74

Decomposition

Li4Tl3 LiThTl2 ThTl3

Computed at

2022-04-30 14:11:25.310214

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: agm003723643).

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 agm003723643
data_agm003723643
_cell_length_a     4.80655
_cell_length_b     4.64085
_cell_length_c     11.96412
_cell_angle_alpha  101.18332
_cell_angle_beta   101.54768
_cell_angle_gamma  90.00000
_cell_volume       256.30101
_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
  Li1 Li 0.39665 0.14688 0.29377 1.00000
  Li2 Li 0.60335 0.85312 0.70623 1.00000
  Th1 Th 0.17325 0.42275 0.84551 1.00000
  Th2 Th 0.82675 0.57725 0.15449 1.00000
  Tl1 Tl 0.71194 0.96179 0.92357 1.00000
  Tl2 Tl 0.28806 0.03821 0.07643 1.00000
  Tl3 Tl 0.44992 0.70030 0.40060 1.00000
  Tl4 Tl 0.55008 0.29970 0.59940 1.00000
  Tl5 Tl 0.05528 0.80495 0.60990 1.00000
  Tl6 Tl 0.94472 0.19505 0.39010 1.00000
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