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Li7TlPd2

Alexandria ALEX

Alex-ID: agm003508652 · Space group: Cmmm (#65)

Basic Information

Formula
Li7TlPd2
Alex-ID
agm003508652
Elements
3
Sites
10
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
216.11
ų
Cell a
4.7610
Å
Cell b
7.0828
Å
Cell c
7.0828
Å
α angle
115.20
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li7TlPd2
Li
7.00 · 70.0%
Tl
1.00 · 10.0%
Pd
2.00 · 20.0%

Energy & Stability

Energy above hull
0.2619
eV/atom
Formation energy
-0.0620
eV/atom
Corrected total energy
-26.7691
eV
Raw total energy
-26.7691
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0274
eV
DOS at Fermi level
4.5367
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C7_233_spg65

Decomposition

Li8Tl3 Li13Tl3 Li2Pd

Computed at

2022-03-13 04:39:36.490098

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: agm003508652).

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 agm003508652
data_agm003508652
_cell_length_a     4.76098
_cell_length_b     7.08284
_cell_length_c     7.08285
_cell_angle_alpha  115.19999
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       216.11116
_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 0.00000 0.66544 0.33456 1.00000
  Li2 Li 0.00000 0.33456 0.66544 1.00000
  Li3 Li 0.50000 0.06629 0.31728 1.00000
  Li4 Li 0.50000 0.93371 0.68272 1.00000
  Li5 Li 0.50000 0.31728 0.06629 1.00000
  Li6 Li 0.50000 0.68272 0.93371 1.00000
  Li7 Li 0.50000 0.50000 0.50000 1.00000
  Tl1 Tl 0.00000 0.00000 0.00000 1.00000
  Pd1 Pd 0.50000 0.70659 0.29341 1.00000
  Pd2 Pd 0.50000 0.29341 0.70659 1.00000
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