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LiTl2Pd5Au2

Alexandria ALEX

Alex-ID: agm005142143 · Space group: P4/mbm (#127)

Alexandria Database API

Basic Information

Formula
LiTl2Pd5Au2
Alex-ID
agm005142143
Elements
4
Sites
20
Space group
P4/mbm (#127)
Crystal system
tetragonal
Volume
355.48
ų
Cell a
3.0764
Å
Cell b
10.7494
Å
Cell c
10.7494
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiTl2Pd5Au2
Li
2.00 · 10.0%
Tl
4.00 · 20.0%
Pd
10.00 · 50.0%
Au
4.00 · 20.0%

Energy & Stability

Energy above hull
0.1992
eV/atom
Formation energy
-0.0932
eV/atom
Corrected total energy
-80.1943
eV
Raw total energy
-80.1943
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.3498
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D5_49_spg127

Decomposition

LiPdAu2 Tl2Pd3 TlPd3

Computed at

2022-07-14 22:21:42.255346

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: agm005142143).

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 agm005142143
data_agm005142143
_cell_length_a     3.07642
_cell_length_b     10.74943
_cell_length_c     10.74943
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       355.48142
_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 0.00000 0.00000 1.00000
  Li2 Li 0.00000 0.50000 0.50000 1.00000
  Tl1 Tl 0.00000 0.66135 0.16135 1.00000
  Tl2 Tl 0.00000 0.33865 0.83865 1.00000
  Tl3 Tl 0.00000 0.16135 0.33865 1.00000
  Tl4 Tl 0.00000 0.83865 0.66135 1.00000
  Pd1 Pd 0.50000 0.19139 0.00252 1.00000
  Pd2 Pd 0.50000 0.80861 0.99748 1.00000
  Pd3 Pd 0.50000 0.00252 0.80861 1.00000
  Pd4 Pd 0.50000 0.69139 0.49748 1.00000
  Pd5 Pd 0.50000 0.99748 0.19139 1.00000
  Pd6 Pd 0.50000 0.30861 0.50252 1.00000
  Pd7 Pd 0.50000 0.50252 0.69139 1.00000
  Pd8 Pd 0.50000 0.49748 0.30861 1.00000
  Pd9 Pd 0.50000 0.50000 0.00000 1.00000
  Pd10 Pd 0.50000 0.00000 0.50000 1.00000
  Au1 Au 0.00000 0.15554 0.65554 1.00000
  Au2 Au 0.00000 0.84446 0.34446 1.00000
  Au3 Au 0.00000 0.65554 0.84446 1.00000
  Au4 Au 0.00000 0.34446 0.15554 1.00000
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