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Li2Mg(TlCd)2

Alexandria ALEX

Alex-ID: agm004548628 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
Li2Mg(TlCd)2
Alex-ID
agm004548628
Elements
4
Sites
7
Space group
R-3m (#166)
Crystal system
trigonal
Volume
159.37
ų
Cell a
5.0233
Å
Cell b
5.0233
Å
Cell c
7.8486
Å
α angle
71.34
°
β angle
71.34
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li2Mg(TlCd)2
Li
2.00 · 28.6%
Mg
1.00 · 14.3%
Tl
2.00 · 28.6%
Cd
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0858
eV/atom
Formation energy
-0.0918
eV/atom
Corrected total energy
-12.6447
eV
Raw total energy
-12.6447
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0063
eV
DOS at Fermi level
1.8512
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D2_139_spg166

Decomposition

Li2MgCd3 LiMgTl2 Li6Tl5Cd Tl

Computed at

2022-06-23 10:53:58.002420

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: agm004548628).

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 agm004548628
data_agm004548628
_cell_length_a     5.02327
_cell_length_b     5.02327
_cell_length_c     7.84858
_cell_angle_alpha  71.33639
_cell_angle_beta   71.33639
_cell_angle_gamma  60.00000
_cell_volume       159.37308
_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 0.13844 0.13844 0.58467 1.00000
  Li2 Li 0.86156 0.86156 0.41533 1.00000
  Mg1 Mg 0.00000 0.00000 0.00000 1.00000
  Tl1 Tl 0.57384 0.57384 0.27847 1.00000
  Tl2 Tl 0.42616 0.42616 0.72153 1.00000
  Cd1 Cd 0.72529 0.72529 0.82413 1.00000
  Cd2 Cd 0.27471 0.27471 0.17587 1.00000
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