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Li8(MgTl)3

Alexandria ALEX

Alex-ID: agm005695851 · Space group: Immm (#71)

Basic Information

Formula
Li8(MgTl)3
Alex-ID
agm005695851
Elements
3
Sites
14
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
278.15
ų
Cell a
4.7406
Å
Cell b
8.0040
Å
Cell c
8.6817
Å
α angle
117.45
°
β angle
105.84
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li8(MgTl)3
Li
8.00 · 57.1%
Mg
3.00 · 21.4%
Tl
3.00 · 21.4%

Energy & Stability

Energy above hull
0.1318
eV/atom
Formation energy
-0.0610
eV/atom
Corrected total energy
-28.0467
eV
Raw total energy
-28.0467
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.0286
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B3C8_60_spg71

Decomposition

Li2MgTl Li13Tl3 Li3Mg5

Computed at

2023-06-29 10:16:23.850441

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: agm005695851).

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 agm005695851
data_agm005695851
_cell_length_a     4.74063
_cell_length_b     8.00403
_cell_length_c     8.68172
_cell_angle_alpha  117.44976
_cell_angle_beta   105.84428
_cell_angle_gamma  90.00001
_cell_volume       278.15334
_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 0.36415 0.11056 0.72829 1.00000
  Li2 Li 0.63585 0.88944 0.27171 1.00000
  Li3 Li 0.36415 0.61774 0.72829 1.00000
  Li4 Li 0.63585 0.38226 0.27171 1.00000
  Li5 Li 0.19614 0.84774 0.39227 1.00000
  Li6 Li 0.80386 0.15226 0.60773 1.00000
  Li7 Li 0.19614 0.54453 0.39227 1.00000
  Li8 Li 0.80386 0.45547 0.60773 1.00000
  Mg1 Mg 0.50000 0.00000 0.00000 1.00000
  Mg2 Mg 1.00000 0.74709 1.00000 1.00000
  Mg3 Mg 0.00000 0.25291 0.00000 1.00000
  Tl1 Tl 0.50000 0.50000 0.00000 1.00000
  Tl2 Tl 0.17952 0.17952 0.35903 1.00000
  Tl3 Tl 0.82048 0.82048 0.64097 1.00000
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