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Li(InPt)2

Alexandria ALEX

Alex-ID: agm034107414 · Space group: Immm (#71)

Basic Information

Formula
Li(InPt)2
Alex-ID
agm034107414
Elements
3
Sites
5
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
90.93
ų
Cell a
5.2237
Å
Cell b
5.2237
Å
Cell c
5.2237
Å
α angle
133.01
°
β angle
114.73
°
γ angle
84.24
°

Composition

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

Energy & Stability

Energy above hull
0.0025
eV/atom
Formation energy
-0.5424
eV/atom
Corrected total energy
-22.3411
eV
Raw total energy
-22.3411
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.4085
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_315_spg71

Decomposition

Li(In2Pt)2 LiInPt2

Computed at

2025-04-15 19:28:19

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: agm034107414).

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 agm034107414
data_agm034107414
_cell_length_a     5.22371
_cell_length_b     5.22371
_cell_length_c     5.22371
_cell_angle_alpha  133.00883
_cell_angle_beta   114.72728
_cell_angle_gamma  84.23718
_cell_volume       90.93188
_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 0.50000 0.50000 0.00000 1.00000
  In1 In 0.20122 0.70122 0.50000 1.00000
  In2 In 0.79878 0.29878 0.50000 1.00000
  Pt1 Pt 0.23600 0.00000 0.23600 1.00000
  Pt2 Pt 0.76400 0.00000 0.76400 1.00000
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