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Li7TlPd5

Alexandria ALEX

Alex-ID: agm003679956 · Space group: Imm2 (#44)

Basic Information

Formula
Li7TlPd5
Alex-ID
agm003679956
Elements
3
Sites
13
Space group
Imm2 (#44)
Crystal system
orthorhombic
Volume
217.36
ų
Cell a
5.4457
Å
Cell b
6.8838
Å
Cell c
6.8838
Å
α angle
83.65
°
β angle
66.70
°
γ angle
66.70
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li7TlPd5
Li
7.00 · 53.8%
Tl
1.00 · 7.7%
Pd
5.00 · 38.5%

Energy & Stability

Energy above hull
0.0775
eV/atom
Formation energy
-0.3406
eV/atom
Corrected total energy
-46.1553
eV
Raw total energy
-46.1553
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0133
eV
DOS at Fermi level
2.6865
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C7_33_spg44

Decomposition

Li2TlPd Li2Pd LiPd

Computed at

2022-04-10 07:11:37.704541

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: agm003679956).

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 agm003679956
data_agm003679956
_cell_length_a     5.44571
_cell_length_b     6.88379
_cell_length_c     6.88379
_cell_angle_alpha  83.64991
_cell_angle_beta   66.69998
_cell_angle_gamma  66.69998
_cell_volume       217.35746
_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 0.51447 0.48553 0.48553 1.00000
  Li2 Li 0.21334 0.78666 0.78666 1.00000
  Li3 Li 0.03445 0.26395 0.66715 1.00000
  Li4 Li 0.03445 0.66715 0.26395 1.00000
  Li5 Li 0.26076 0.23924 0.23924 1.00000
  Li6 Li 0.54565 0.79038 0.11832 1.00000
  Li7 Li 0.54565 0.11832 0.79038 1.00000
  Tl1 Tl 0.88609 0.11391 0.11391 1.00000
  Pd1 Pd 0.53466 0.96275 0.45811 1.00000
  Pd2 Pd 0.04447 0.96275 0.45811 1.00000
  Pd3 Pd 0.53466 0.45811 0.96275 1.00000
  Pd4 Pd 0.04447 0.45811 0.96275 1.00000
  Pd5 Pd 0.80689 0.69311 0.69311 1.00000
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