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Li5MgTl6

Alexandria ALEX

Alex-ID: agm006107367 · Space group: Cmmm (#65)

Basic Information

Formula
Li5MgTl6
Alex-ID
agm006107367
Elements
3
Sites
12
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
261.69
ų
Cell a
4.8867
Å
Cell b
7.3311
Å
Cell c
7.7025
Å
α angle
90.00
°
β angle
71.51
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li5MgTl6
Mg
1.00 · 8.3%
Tl
6.00 · 50.0%
Li
5.00 · 41.7%

Energy & Stability

Energy above hull
0.0027
eV/atom
Formation energy
-0.1961
eV/atom
Corrected total energy
-27.7149
eV
Raw total energy
-27.7149
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.7488
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C6_47_spg65

Decomposition

LiMgTl2 LiTl

Computed at

2023-08-30 09:20:19.426924

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: agm006107367).

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 agm006107367
data_agm006107367
_cell_length_a     4.88673
_cell_length_b     7.33106
_cell_length_c     7.70254
_cell_angle_alpha  89.99964
_cell_angle_beta   71.50537
_cell_angle_gamma  89.99888
_cell_volume       261.69161
_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
  Mg1 Mg 0.00000 0.00000 0.00000 1.00000
  Tl1 Tl 0.83070 0.74391 0.33860 1.00000
  Tl2 Tl 0.83070 0.25609 0.33860 1.00000
  Tl3 Tl 0.49998 0.25833 1.00000 1.00000
  Tl4 Tl 0.50002 0.74167 0.00000 1.00000
  Tl5 Tl 0.16930 0.74391 0.66140 1.00000
  Tl6 Tl 0.16930 0.25609 0.66140 1.00000
  Li1 Li 0.66535 0.50000 0.66931 1.00000
  Li2 Li 0.33508 0.00000 0.32984 1.00000
  Li3 Li 0.00000 0.50000 0.00000 1.00000
  Li4 Li 0.66492 1.00000 0.67016 1.00000
  Li5 Li 0.33465 0.50000 0.33069 1.00000
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