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Li5Mg2Tl5

Alexandria ALEX

Alex-ID: agm005654684 · Space group: R-3m (#166)

Basic Information

Formula
Li5Mg2Tl5
Alex-ID
agm005654684
Elements
3
Sites
12
Space group
R-3m (#166)
Crystal system
trigonal
Volume
275.51
ų
Cell a
4.8944
Å
Cell b
4.8944
Å
Cell c
13.6226
Å
α angle
79.01
°
β angle
79.01
°
γ angle
59.94
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li5Mg2Tl5
Li
5.00 · 41.7%
Mg
2.00 · 16.7%
Tl
5.00 · 41.7%

Energy & Stability

Energy above hull
0.0590
eV/atom
Formation energy
-0.1435
eV/atom
Corrected total energy
-26.3121
eV
Raw total energy
-26.3121
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0270
eV
DOS at Fermi level
5.0903
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5C5_60_spg166

Decomposition

LiMgTl LiTl

Computed at

2023-06-19 02:35:19.746636

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: agm005654684).

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 agm005654684
data_agm005654684
_cell_length_a     4.89441
_cell_length_b     4.89440
_cell_length_c     13.62264
_cell_angle_alpha  79.00687
_cell_angle_beta   79.00673
_cell_angle_gamma  59.93999
_cell_volume       275.51376
_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 0.50000 0.50000 0.50000 1.00000
  Li2 Li 0.30477 0.30477 0.08409 1.00000
  Li3 Li 0.22117 0.22117 0.33346 1.00000
  Li4 Li 0.77883 0.77883 0.66654 1.00000
  Li5 Li 0.69523 0.69523 0.91591 1.00000
  Mg1 Mg 0.07556 0.07556 0.77509 1.00000
  Mg2 Mg 0.92444 0.92444 0.22491 1.00000
  Tl1 Tl 0.85458 0.85458 0.44070 1.00000
  Tl2 Tl 0.39043 0.39043 0.82985 1.00000
  Tl3 Tl 0.60957 0.60957 0.17015 1.00000
  Tl4 Tl 0.14542 0.14542 0.55930 1.00000
  Tl5 Tl 0.00000 0.00000 0.00000 1.00000
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