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Li6InPt2

Alexandria ALEX

Alex-ID: agm005692969 · Space group: C2/m (#12)

Basic Information

Formula
Li6InPt2
Alex-ID
agm005692969
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
148.93
ų
Cell a
4.6115
Å
Cell b
5.0012
Å
Cell c
7.8453
Å
α angle
108.59
°
β angle
118.03
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li6InPt2
Li
6.00 · 66.7%
In
1.00 · 11.1%
Pt
2.00 · 22.2%

Energy & Stability

Energy above hull
0.1416
eV/atom
Formation energy
-0.3165
eV/atom
Corrected total energy
-29.2774
eV
Raw total energy
-29.2774
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.1743
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_939_spg12

Decomposition

Li13In5 Li2InPt Li2Pt

Computed at

2023-07-08 13:00:59.162399

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: agm005692969).

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 agm005692969
data_agm005692969
_cell_length_a     4.61151
_cell_length_b     5.00121
_cell_length_c     7.84530
_cell_angle_alpha  108.58661
_cell_angle_beta   118.03339
_cell_angle_gamma  89.99990
_cell_volume       148.93226
_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 0.68206 0.86393 0.23968 1.00000
  Li2 Li 0.65674 0.78720 0.57439 1.00000
  Li3 Li 0.68206 0.37576 0.23968 1.00000
  Li4 Li 0.31794 0.13607 0.76032 1.00000
  Li5 Li 0.34326 0.21280 0.42561 1.00000
  Li6 Li 0.31794 0.62424 0.76032 1.00000
  In1 In 0.00000 0.00000 0.00000 1.00000
  Pt1 Pt 0.14970 0.60584 0.21168 1.00000
  Pt2 Pt 0.85030 0.39416 0.78832 1.00000
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