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Li2TlCd3

Alexandria ALEX

Alex-ID: agm005608563 · Space group: P-1 (#2)

Basic Information

Formula
Li2TlCd3
Alex-ID
agm005608563
Elements
3
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
255.09
ų
Cell a
5.3948
Å
Cell b
7.5786
Å
Cell c
10.2577
Å
α angle
128.30
°
β angle
129.18
°
γ angle
67.49
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li2TlCd3
Li
4.00 · 33.3%
Tl
2.00 · 16.7%
Cd
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0610
eV/atom
Formation energy
-0.1344
eV/atom
Corrected total energy
-19.5420
eV
Raw total energy
-19.5420
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0214
eV
DOS at Fermi level
3.3938
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_1645_spg15

Decomposition

Li2TlCd LiCd3 Tl

Computed at

2023-08-22 07:17:37.636657

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: agm005608563).

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 agm005608563
data_agm005608563
_cell_length_a     5.39476
_cell_length_b     7.57858
_cell_length_c     10.25769
_cell_angle_alpha  128.29839
_cell_angle_beta   129.18356
_cell_angle_gamma  67.48945
_cell_volume       255.08976
_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 0.54223 0.83709 0.05771 1.00000
  Li2 Li 0.45777 0.16291 0.94229 1.00000
  Li3 Li 0.20342 0.87698 0.42308 1.00000
  Li4 Li 0.79658 0.12302 0.57692 1.00000
  Tl1 Tl 0.14029 0.08750 0.24030 1.00000
  Tl2 Tl 0.85971 0.91250 0.75970 1.00000
  Cd1 Cd 0.03558 0.41966 0.11090 1.00000
  Cd2 Cd 0.96442 0.58034 0.88910 1.00000
  Cd3 Cd 0.69578 0.34559 0.39328 1.00000
  Cd4 Cd 0.30422 0.65441 0.60672 1.00000
  Cd5 Cd 0.62666 0.65246 0.26994 1.00000
  Cd6 Cd 0.37334 0.34754 0.73006 1.00000
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