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LiMg5Tl2In

Alexandria ALEX

Alex-ID: agm005176783 · Space group: I4/mcm (#140)

Alexandria Database API

Basic Information

Formula
LiMg5Tl2In
Alex-ID
agm005176783
Elements
4
Sites
18
Space group
I4/mcm (#140)
Crystal system
tetragonal
Volume
453.03
ų
Cell a
7.2545
Å
Cell b
7.2545
Å
Cell c
10.0207
Å
α angle
111.22
°
β angle
111.22
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiMg5Tl2In
Li
2.00 · 11.1%
Mg
10.00 · 55.6%
Tl
4.00 · 22.2%
In
2.00 · 11.1%

Energy & Stability

Energy above hull
0.1875
eV/atom
Formation energy
0.0802
eV/atom
Corrected total energy
-33.3346
eV
Raw total energy
-33.3346
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0269
eV
DOS at Fermi level
6.7334
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D5_205_spg140

Decomposition

LiMgTl Mg3In LiMgTl2 Mg2Tl

Computed at

2023-01-09 13:12:10.855637

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: agm005176783).

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 agm005176783
data_agm005176783
_cell_length_a     7.25454
_cell_length_b     7.25454
_cell_length_c     10.02073
_cell_angle_alpha  111.22163
_cell_angle_beta   111.22163
_cell_angle_gamma  90.00000
_cell_volume       453.03491
_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 0.25000 0.75000 0.50000 1.00000
  Li2 Li 0.75000 0.25000 0.50000 1.00000
  Mg1 Mg 0.92158 0.42158 0.29357 1.00000
  Mg2 Mg 0.62802 0.12802 0.70643 1.00000
  Mg3 Mg 0.07842 0.57842 0.70643 1.00000
  Mg4 Mg 0.12802 0.07842 0.70643 1.00000
  Mg5 Mg 0.57842 0.62802 0.70643 1.00000
  Mg6 Mg 0.87198 0.92158 0.29357 1.00000
  Mg7 Mg 0.42158 0.37198 0.29357 1.00000
  Mg8 Mg 0.37198 0.87198 0.29357 1.00000
  Mg9 Mg 0.50000 0.50000 0.00000 1.00000
  Mg10 Mg 0.00000 0.00000 0.00000 1.00000
  Tl1 Tl 0.14087 0.35913 0.00000 1.00000
  Tl2 Tl 0.64087 0.14087 0.00000 1.00000
  Tl3 Tl 0.35913 0.85913 1.00000 1.00000
  Tl4 Tl 0.85913 0.64087 0.00000 1.00000
  In1 In 0.25000 0.25000 0.50000 1.00000
  In2 In 0.75000 0.75000 0.50000 1.00000
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