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HEAS Data Platform · Materials Science Database

Li6Tl2Pd3

Alexandria ALEX

Alex-ID: agm003348367 · Space group: I4/mmm (#139)

Basic Information

Formula
Li6Tl2Pd3
Alex-ID
agm003348367
Elements
3
Sites
11
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
200.81
ų
Cell a
3.9871
Å
Cell b
3.9871
Å
Cell c
12.9431
Å
α angle
98.86
°
β angle
98.86
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li6Tl2Pd3
Li
6.00 · 54.5%
Tl
2.00 · 18.2%
Pd
3.00 · 27.3%

Energy & Stability

Energy above hull
0.1454
eV/atom
Formation energy
-0.2359
eV/atom
Corrected total energy
-34.3887
eV
Raw total energy
-34.3887
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.4795
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C6_167_spg139

Decomposition

Li2TlPd Li2Pd

Computed at

2022-02-02 17:46:10.959916

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: agm003348367).

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 agm003348367
data_agm003348367
_cell_length_a     3.98708
_cell_length_b     3.98708
_cell_length_c     12.94311
_cell_angle_alpha  98.86016
_cell_angle_beta   98.86016
_cell_angle_gamma  90.00000
_cell_volume       200.81382
_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 0.05963 0.55963 0.11926 1.00000
  Li2 Li 0.55963 0.05963 0.11926 1.00000
  Li3 Li 0.94037 0.44037 0.88074 1.00000
  Li4 Li 0.44037 0.94037 0.88074 1.00000
  Li5 Li 0.77720 0.77720 0.55439 1.00000
  Li6 Li 0.22280 0.22280 0.44561 1.00000
  Tl1 Tl 0.34169 0.34169 0.68338 1.00000
  Tl2 Tl 0.65831 0.65831 0.31662 1.00000
  Pd1 Pd 0.00000 0.00000 0.00000 1.00000
  Pd2 Pd 0.87718 0.87718 0.75436 1.00000
  Pd3 Pd 0.12282 0.12282 0.24564 1.00000
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