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Li2Mg3Tl8

Alexandria ALEX

Alex-ID: agm005642923 · Space group: Cmmm (#65)

Basic Information

Formula
Li2Mg3Tl8
Alex-ID
agm005642923
Elements
3
Sites
13
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
344.70
ų
Cell a
4.9532
Å
Cell b
9.8077
Å
Cell c
8.5936
Å
α angle
124.34
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li2Mg3Tl8
Li
2.00 · 15.4%
Mg
3.00 · 23.1%
Tl
8.00 · 61.5%

Energy & Stability

Energy above hull
0.0745
eV/atom
Formation energy
-0.0242
eV/atom
Corrected total energy
-27.8559
eV
Raw total energy
-27.8559
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0297
eV
DOS at Fermi level
5.5798
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C8_146_spg65

Decomposition

LiMgTl2 LiMg2Tl3 Tl

Computed at

2023-06-15 23:53:13.363901

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: agm005642923).

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 agm005642923
data_agm005642923
_cell_length_a     4.95321
_cell_length_b     9.80771
_cell_length_c     8.59359
_cell_angle_alpha  124.34327
_cell_angle_beta   89.99980
_cell_angle_gamma  89.99999
_cell_volume       344.69658
_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 0.49999 0.24592 0.49167 1.00000
  Li2 Li 0.50001 0.75408 0.50833 1.00000
  Mg1 Mg 0.50000 0.00000 0.00000 1.00000
  Mg2 Mg 0.00000 0.23505 0.99990 1.00000
  Mg3 Mg 1.00000 0.76495 0.00010 1.00000
  Tl1 Tl 0.00000 0.62077 0.24533 1.00000
  Tl2 Tl 1.00000 0.37923 0.75467 1.00000
  Tl3 Tl 1.00000 0.14383 0.29114 1.00000
  Tl4 Tl 0.00000 0.85617 0.70886 1.00000
  Tl5 Tl 0.50000 0.60226 0.73395 1.00000
  Tl6 Tl 0.50000 0.13216 0.73442 1.00000
  Tl7 Tl 0.50000 0.86784 0.26558 1.00000
  Tl8 Tl 0.50000 0.39774 0.26605 1.00000
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