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Li2MgTl2Pb5

Alexandria ALEX

Alex-ID: agm005142425 · Space group: P4/mbm (#127)

Alexandria Database API

Basic Information

Formula
Li2MgTl2Pb5
Alex-ID
agm005142425
Elements
4
Sites
20
Space group
P4/mbm (#127)
Crystal system
tetragonal
Volume
544.29
ų
Cell a
4.1596
Å
Cell b
11.4390
Å
Cell c
11.4390
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li2MgTl2Pb5
Li
4.00 · 20.0%
Mg
2.00 · 10.0%
Tl
4.00 · 20.0%
Pb
10.00 · 50.0%

Energy & Stability

Energy above hull
0.0673
eV/atom
Formation energy
-0.0700
eV/atom
Corrected total energy
-58.7922
eV
Raw total energy
-58.7922
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0330
eV
DOS at Fermi level
8.5284
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D5_50_spg127

Decomposition

Li2MgPb3 TlPb

Computed at

2022-07-14 21:31:23.987247

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: agm005142425).

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 agm005142425
data_agm005142425
_cell_length_a     4.15962
_cell_length_b     11.43902
_cell_length_c     11.43902
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       544.29117
_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 0.00000 0.12741 0.62741 1.00000
  Li2 Li 0.00000 0.87259 0.37259 1.00000
  Li3 Li 0.00000 0.62741 0.87259 1.00000
  Li4 Li 0.00000 0.37259 0.12741 1.00000
  Mg1 Mg 0.00000 0.00000 0.00000 1.00000
  Mg2 Mg 0.00000 0.50000 0.50000 1.00000
  Tl1 Tl 0.00000 0.67783 0.17783 1.00000
  Tl2 Tl 0.00000 0.32217 0.82217 1.00000
  Tl3 Tl 0.00000 0.17783 0.32217 1.00000
  Tl4 Tl 0.00000 0.82217 0.67783 1.00000
  Pb1 Pb 0.50000 0.20087 0.05976 1.00000
  Pb2 Pb 0.50000 0.79913 0.94024 1.00000
  Pb3 Pb 0.50000 0.05976 0.79913 1.00000
  Pb4 Pb 0.50000 0.70087 0.44024 1.00000
  Pb5 Pb 0.50000 0.94024 0.20087 1.00000
  Pb6 Pb 0.50000 0.29913 0.55976 1.00000
  Pb7 Pb 0.50000 0.55976 0.70087 1.00000
  Pb8 Pb 0.50000 0.44024 0.29913 1.00000
  Pb9 Pb 0.50000 0.50000 0.00000 1.00000
  Pb10 Pb 0.50000 0.00000 0.50000 1.00000
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