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LiMgTl2In

Alexandria ALEX

Alex-ID: agm005000000 · Space group: Cmcm (#63)

Alexandria Database API

Basic Information

Formula
LiMgTl2In
Alex-ID
agm005000000
Elements
4
Sites
10
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
268.47
ų
Cell a
6.1500
Å
Cell b
6.1662
Å
Cell c
7.7217
Å
α angle
113.53
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiMgTl2In
Li
2.00 · 20.0%
Mg
2.00 · 20.0%
Tl
4.00 · 40.0%
In
2.00 · 20.0%

Energy & Stability

Energy above hull
0.2103
eV/atom
Formation energy
0.0770
eV/atom
Corrected total energy
-21.2513
eV
Raw total energy
-21.2513
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0126
eV
DOS at Fermi level
4.7806
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD2_1542_spg63

Decomposition

LiMgTl2 LiIn Mg4In3 Tl

Computed at

2022-07-04 12:19:04.519125

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: agm005000000).

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 agm005000000
data_agm005000000
_cell_length_a     6.15003
_cell_length_b     6.16623
_cell_length_c     7.72171
_cell_angle_alpha  113.53309
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       268.47170
_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 0.25000 0.85474 0.70948 1.00000
  Li2 Li 0.75000 0.14526 0.29052 1.00000
  Mg1 Mg 0.25000 0.65998 0.31996 1.00000
  Mg2 Mg 0.75000 0.34002 0.68004 1.00000
  Tl1 Tl 0.50000 0.24806 1.00000 1.00000
  Tl2 Tl 0.00000 0.75194 0.00000 1.00000
  Tl3 Tl 0.50000 0.75194 0.00000 1.00000
  Tl4 Tl 0.00000 0.24806 1.00000 1.00000
  In1 In 0.75000 0.75437 0.50875 1.00000
  In2 In 0.25000 0.24563 0.49125 1.00000
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