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Li(PdPt2)2

Alexandria ALEX

Alex-ID: agm005999575 · Space group: Cc (#9)

Basic Information

Formula
Li(PdPt2)2
Alex-ID
agm005999575
Elements
3
Sites
14
Space group
Cc (#9)
Crystal system
monoclinic
Volume
224.50
ų
Cell a
4.8053
Å
Cell b
4.8053
Å
Cell c
10.9171
Å
α angle
99.30
°
β angle
99.30
°
γ angle
111.59
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li(PdPt2)2
Li
2.00 · 14.3%
Pd
4.00 · 28.6%
Pt
8.00 · 57.1%

Energy & Stability

Energy above hull
0.2254
eV/atom
Formation energy
-0.0263
eV/atom
Corrected total energy
-73.6721
eV
Raw total energy
-73.6721
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
18.9182
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_2844_spg9

Decomposition

LiPd5Pt2 Pd3Pt2 LiPt3

Computed at

2023-10-13 20:31:46

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: agm005999575).

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 agm005999575
data_agm005999575
_cell_length_a     4.80533
_cell_length_b     4.80533
_cell_length_c     10.91706
_cell_angle_alpha  99.30119
_cell_angle_beta   99.30115
_cell_angle_gamma  111.59062
_cell_volume       224.50407
_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 0.32559 0.59514 0.55907 1.00000
  Li2 Li 0.84514 0.07561 0.05908 1.00000
  Pd1 Pd 0.45433 0.77466 0.30497 1.00000
  Pd2 Pd 0.42849 0.15026 0.66473 1.00000
  Pd3 Pd 0.02466 0.20433 0.80497 1.00000
  Pd4 Pd 0.40026 0.17849 0.16473 1.00000
  Pt1 Pt 0.92352 0.63700 0.67366 1.00000
  Pt2 Pt 0.66125 0.40227 0.92536 1.00000
  Pt3 Pt 0.04229 0.22505 0.33207 1.00000
  Pt4 Pt 0.65226 0.41124 0.42537 1.00000
  Pt5 Pt 0.84197 0.03820 0.54014 1.00000
  Pt6 Pt 0.28820 0.59196 0.04014 1.00000
  Pt7 Pt 0.88700 0.67352 0.17366 1.00000
  Pt8 Pt 0.47505 0.79228 0.83207 1.00000
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