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Li(RuPt)2

Alexandria ALEX

Alex-ID: agm005407931 · Space group: I4/mmm (#139)

Basic Information

Formula
Li(RuPt)2
Alex-ID
agm005407931
Elements
3
Sites
5
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
82.56
ų
Cell a
6.8718
Å
Cell b
6.8718
Å
Cell c
6.8718
Å
α angle
149.66
°
β angle
149.66
°
γ angle
43.44
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li(RuPt)2
Li
1.00 · 20.0%
Ru
2.00 · 40.0%
Pt
2.00 · 40.0%

Energy & Stability

Energy above hull
0.5279
eV/atom
Formation energy
0.2354
eV/atom
Corrected total energy
-31.4644
eV
Raw total energy
-31.4644
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.4027
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB2C2_582_spg139

Decomposition

LiPt3 Ru LiPt

Computed at

2023-03-17 16:59:59.201232

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: agm005407931).

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 agm005407931
data_agm005407931
_cell_length_a     6.87181
_cell_length_b     6.87181
_cell_length_c     6.87181
_cell_angle_alpha  149.66209
_cell_angle_beta   149.66209
_cell_angle_gamma  43.43765
_cell_volume       82.56376
_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
  Ru1 Ru 0.25000 0.75000 0.50000 1.00000
  Ru2 Ru 0.75000 0.25000 0.50000 1.00000
  Pt1 Pt 0.59801 0.59801 0.00000 1.00000
  Pt2 Pt 0.40199 0.40199 0.00000 1.00000
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