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Li3Mg3Tl4

Alexandria ALEX

Alex-ID: agm005682044 · Space group: I-43d (#220)

Alexandria Database API

Basic Information

Formula
Li3Mg3Tl4
Alex-ID
agm005682044
Elements
3
Sites
20
Space group
I-43d (#220)
Crystal system
cubic
Volume
478.59
ų
Cell a
8.5349
Å
Cell b
8.5349
Å
Cell c
8.5349
Å
α angle
109.47
°
β angle
109.47
°
γ angle
109.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li3Mg3Tl4
Li
6.00 · 30.0%
Mg
6.00 · 30.0%
Tl
8.00 · 40.0%

Energy & Stability

Energy above hull
0.1498
eV/atom
Formation energy
-0.0192
eV/atom
Corrected total energy
-40.3654
eV
Raw total energy
-40.3654
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.0797
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B3C4_1_spg220

Decomposition

LiMgTl2 LiMgTl

Computed at

2023-06-29 08:39:38.963605

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: agm005682044).

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 agm005682044
data_agm005682044
_cell_length_a     8.53486
_cell_length_b     8.53486
_cell_length_c     8.53485
_cell_angle_alpha  109.47122
_cell_angle_beta   109.47122
_cell_angle_gamma  109.47122
_cell_volume       478.59324
_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 0.12500 0.75000 0.37500 1.00000
  Li2 Li 0.37500 0.25000 0.12500 1.00000
  Li3 Li 0.62500 0.87500 0.25000 1.00000
  Li4 Li 0.87500 0.62500 0.75000 1.00000
  Li5 Li 0.25000 0.37500 0.62500 1.00000
  Li6 Li 0.75000 0.12500 0.87500 1.00000
  Mg1 Mg 0.62500 0.75000 0.87500 1.00000
  Mg2 Mg 0.87500 0.25000 0.62500 1.00000
  Mg3 Mg 0.12500 0.37500 0.25000 1.00000
  Mg4 Mg 0.37500 0.12500 0.75000 1.00000
  Mg5 Mg 0.25000 0.87500 0.12500 1.00000
  Mg6 Mg 0.75000 0.62500 0.37500 1.00000
  Tl1 Tl 1.00000 1.00000 0.28821 1.00000
  Tl2 Tl 0.50000 0.28821 0.50000 1.00000
  Tl3 Tl 0.71179 0.21179 0.21179 1.00000
  Tl4 Tl 1.00000 1.00000 0.78821 1.00000
  Tl5 Tl 0.78821 0.50000 0.00000 1.00000
  Tl6 Tl 0.50000 0.78821 0.50000 1.00000
  Tl7 Tl 0.28821 0.50000 0.00000 1.00000
  Tl8 Tl 0.21179 0.71179 0.71179 1.00000
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