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Li4Tl5Cd2

Alexandria ALEX

Alex-ID: agm005674877 · Space group: P-1 (#2)

Basic Information

Formula
Li4Tl5Cd2
Alex-ID
agm005674877
Elements
3
Sites
11
Space group
P-1 (#2)
Crystal system
triclinic
Volume
265.84
ų
Cell a
4.2080
Å
Cell b
6.5442
Å
Cell c
10.0801
Å
α angle
101.41
°
β angle
101.95
°
γ angle
90.52
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li4Tl5Cd2
Li
4.00 · 36.4%
Tl
5.00 · 45.5%
Cd
2.00 · 18.2%

Energy & Stability

Energy above hull
0.0929
eV/atom
Formation energy
-0.0884
eV/atom
Corrected total energy
-22.3059
eV
Raw total energy
-22.3059
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.4441
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B4C5_162_spg71

Decomposition

Li2TlCd Tl

Computed at

2023-06-22 00:51:02.316843

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: agm005674877).

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 agm005674877
data_agm005674877
_cell_length_a     4.20803
_cell_length_b     6.54416
_cell_length_c     10.08008
_cell_angle_alpha  101.40853
_cell_angle_beta   101.95111
_cell_angle_gamma  90.52269
_cell_volume       265.83966
_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 0.27876 0.17323 0.55478 1.00000
  Li2 Li 0.97502 0.70552 0.95216 1.00000
  Li3 Li 0.72124 0.82677 0.44522 1.00000
  Li4 Li 0.02498 0.29448 0.04784 1.00000
  Tl1 Tl 0.82285 0.52450 0.64016 1.00000
  Tl2 Tl 0.17715 0.47550 0.35984 1.00000
  Tl3 Tl 0.86633 0.03212 0.73834 1.00000
  Tl4 Tl 0.50000 0.00000 0.00000 1.00000
  Tl5 Tl 0.13367 0.96788 0.26166 1.00000
  Cd1 Cd 0.42224 0.40381 0.84994 1.00000
  Cd2 Cd 0.57776 0.59619 0.15006 1.00000
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