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Li2Th(MgTl)2

Alexandria ALEX

Alex-ID: agm017234484 · Space group: R-3m (#166)

Basic Information

Formula
Li2Th(MgTl)2
Alex-ID
agm017234484
Elements
4
Sites
7
Space group
R-3m (#166)
Crystal system
trigonal
Volume
166.07
ų
Cell a
4.8743
Å
Cell b
4.8743
Å
Cell c
8.5443
Å
α angle
73.37
°
β angle
106.63
°
γ angle
119.92
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li2Th(MgTl)2
Li
2.00 · 28.6%
Th
1.00 · 14.3%
Mg
2.00 · 28.6%
Tl
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0233
eV/atom
Formation energy
-0.1551
eV/atom
Corrected total energy
-20.2577
eV
Raw total energy
-20.2577
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0069
eV
DOS at Fermi level
3.2530
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D2_16_spg166

Decomposition

Li2MgTl ThMgTl

Computed at

2025-04-18 12:04:20

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: agm017234484).

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 agm017234484
data_agm017234484
_cell_length_a     4.87432
_cell_length_b     4.87432
_cell_length_c     8.54431
_cell_angle_alpha  73.37395
_cell_angle_beta   106.62605
_cell_angle_gamma  119.91643
_cell_volume       166.06517
_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 0.85672 0.14328 0.07101 1.00000
  Li2 Li 0.14328 0.85672 0.92899 1.00000
  Th1 Th 0.00000 0.00000 0.50000 1.00000
  Mg1 Mg 0.43068 0.56932 0.79221 1.00000
  Mg2 Mg 0.56932 0.43068 0.20779 1.00000
  Tl1 Tl 0.26332 0.73668 0.28986 1.00000
  Tl2 Tl 0.73668 0.26332 0.71014 1.00000
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