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Li3(MgTl)4

Alexandria ALEX

Alex-ID: agm005696746 · Space group: Immm (#71)

Basic Information

Formula
Li3(MgTl)4
Alex-ID
agm005696746
Elements
3
Sites
11
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
246.98
ų
Cell a
3.3178
Å
Cell b
4.3483
Å
Cell c
17.3234
Å
α angle
96.99
°
β angle
95.32
°
γ angle
89.94
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li3(MgTl)4
Li
3.00 · 27.3%
Mg
4.00 · 36.4%
Tl
4.00 · 36.4%

Energy & Stability

Energy above hull
0.0481
eV/atom
Formation energy
-0.1096
eV/atom
Corrected total energy
-22.7908
eV
Raw total energy
-22.7908
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.5948
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C4_55_spg71

Decomposition

LiMgTl2 LiMgTl Mg2Tl

Computed at

2023-07-02 01:09:38.192492

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: agm005696746).

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 agm005696746
data_agm005696746
_cell_length_a     3.31777
_cell_length_b     4.34833
_cell_length_c     17.32340
_cell_angle_alpha  96.98527
_cell_angle_beta   95.32160
_cell_angle_gamma  89.94177
_cell_volume       246.98290
_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 0.64327 0.63764 0.27714 1.00000
  Li2 Li 0.35671 0.36238 0.72287 1.00000
  Li3 Li 0.99997 0.99999 0.99998 1.00000
  Mg1 Mg 0.09787 0.08909 0.18311 1.00000
  Mg2 Mg 0.27450 0.27288 0.54748 1.00000
  Mg3 Mg 0.72552 0.72721 0.45256 1.00000
  Mg4 Mg 0.90210 0.91091 0.81689 1.00000
  Tl1 Tl 0.55449 0.54791 0.09638 1.00000
  Tl2 Tl 0.44544 0.45207 0.90357 1.00000
  Tl3 Tl 0.81766 0.81855 0.63894 1.00000
  Tl4 Tl 0.18234 0.18151 0.36109 1.00000
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