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Li3Mg3Tl

Alexandria ALEX

Alex-ID: agm005898147 · Space group: P2_13 (#198)

Alexandria Database API

Basic Information

Formula
Li3Mg3Tl
Alex-ID
agm005898147
Elements
3
Sites
28
Space group
P2_13 (#198)
Crystal system
cubic
Volume
605.20
ų
Cell a
8.4586
Å
Cell b
8.4586
Å
Cell c
8.4586
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li3Mg3Tl
Li
12.00 · 42.9%
Mg
12.00 · 42.9%
Tl
4.00 · 14.3%

Energy & Stability

Energy above hull
0.1099
eV/atom
Formation energy
-0.0365
eV/atom
Corrected total energy
-52.5892
eV
Raw total energy
-52.5892
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1828
eV
DOS at Fermi level
10.4028
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C3_641_spg198

Decomposition

LiMg2 Li2MgTl

Computed at

2023-08-06 04:35:03.869555

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: agm005898147).

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 agm005898147
data_agm005898147
_cell_length_a     8.45862
_cell_length_b     8.45862
_cell_length_c     8.45862
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       605.20003
_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 0.80439 0.64528 0.95185 1.00000
  Li2 Li 0.85472 0.04815 0.30439 1.00000
  Li3 Li 0.95185 0.80439 0.64528 1.00000
  Li4 Li 0.14528 0.54815 0.19561 1.00000
  Li5 Li 0.19561 0.14528 0.54815 1.00000
  Li6 Li 0.30439 0.85472 0.04815 1.00000
  Li7 Li 0.04815 0.30439 0.85472 1.00000
  Li8 Li 0.35472 0.45185 0.69561 1.00000
  Li9 Li 0.54815 0.19561 0.14528 1.00000
  Li10 Li 0.64528 0.95185 0.80439 1.00000
  Li11 Li 0.69561 0.35472 0.45185 1.00000
  Li12 Li 0.45185 0.69561 0.35472 1.00000
  Mg1 Mg 0.85681 0.35681 0.14319 1.00000
  Mg2 Mg 0.96843 0.96843 0.96843 1.00000
  Mg3 Mg 0.81942 0.68058 0.31942 1.00000
  Mg4 Mg 0.14319 0.85681 0.35681 1.00000
  Mg5 Mg 0.18058 0.18058 0.18058 1.00000
  Mg6 Mg 0.31942 0.81942 0.68058 1.00000
  Mg7 Mg 0.03157 0.46843 0.53157 1.00000
  Mg8 Mg 0.35681 0.14319 0.85681 1.00000
  Mg9 Mg 0.68058 0.31942 0.81942 1.00000
  Mg10 Mg 0.64319 0.64319 0.64319 1.00000
  Mg11 Mg 0.53157 0.03157 0.46843 1.00000
  Mg12 Mg 0.46843 0.53157 0.03157 1.00000
  Tl1 Tl 0.12067 0.62067 0.87933 1.00000
  Tl2 Tl 0.87933 0.12067 0.62067 1.00000
  Tl3 Tl 0.37933 0.37933 0.37933 1.00000
  Tl4 Tl 0.62067 0.87933 0.12067 1.00000
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