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Li5ThPd7

Alexandria ALEX

Alex-ID: agm003679962 · Space group: Imm2 (#44)

Basic Information

Formula
Li5ThPd7
Alex-ID
agm003679962
Elements
3
Sites
13
Space group
Imm2 (#44)
Crystal system
orthorhombic
Volume
198.42
ų
Cell a
5.0715
Å
Cell b
6.7495
Å
Cell c
6.7495
Å
α angle
81.78
°
β angle
67.93
°
γ angle
67.93
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li5ThPd7
Li
5.00 · 38.5%
Th
1.00 · 7.7%
Pd
7.00 · 53.8%

Energy & Stability

Energy above hull
0.1168
eV/atom
Formation energy
-0.4758
eV/atom
Corrected total energy
-59.5267
eV
Raw total energy
-59.5267
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.0449
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C7_45_spg44

Decomposition

Li2ThPd5 Li2Pd LiPd

Computed at

2022-04-10 06:52:11.045450

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: agm003679962).

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 agm003679962
data_agm003679962
_cell_length_a     5.07145
_cell_length_b     6.74950
_cell_length_c     6.74950
_cell_angle_alpha  81.77925
_cell_angle_beta   67.93295
_cell_angle_gamma  67.93295
_cell_volume       198.42416
_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 0.49461 0.00181 0.49686 1.00000
  Li2 Li 0.00672 0.00181 0.49686 1.00000
  Li3 Li 0.49461 0.49686 0.00181 1.00000
  Li4 Li 0.00672 0.49686 0.00181 1.00000
  Li5 Li 0.73643 0.76357 0.76357 1.00000
  Th1 Th 0.98868 0.01132 0.01132 1.00000
  Pd1 Pd 0.64773 0.35227 0.35227 1.00000
  Pd2 Pd 0.33661 0.66339 0.66339 1.00000
  Pd3 Pd 0.99900 0.34220 0.65980 1.00000
  Pd4 Pd 0.99900 0.65980 0.34220 1.00000
  Pd5 Pd 0.27742 0.22258 0.22258 1.00000
  Pd6 Pd 0.50623 0.78158 0.20596 1.00000
  Pd7 Pd 0.50623 0.20596 0.78158 1.00000
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