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Li3InPt2

Alexandria ALEX

Alex-ID: agm005668907 · Space group: Imm2 (#44)

Basic Information

Formula
Li3InPt2
Alex-ID
agm005668907
Elements
3
Sites
6
Space group
Imm2 (#44)
Crystal system
orthorhombic
Volume
103.44
ų
Cell a
2.9255
Å
Cell b
2.9053
Å
Cell c
12.3437
Å
α angle
96.76
°
β angle
96.81
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li3InPt2
Li
3.00 · 50.0%
In
1.00 · 16.7%
Pt
2.00 · 33.3%

Energy & Stability

Energy above hull
0.2205
eV/atom
Formation energy
-0.3580
eV/atom
Corrected total energy
-22.8353
eV
Raw total energy
-22.8353
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0117
eV
DOS at Fermi level
2.3955
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_2097_spg44

Decomposition

Li2InPt LiPt

Computed at

2023-08-22 09:08:11.001975

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: agm005668907).

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 agm005668907
data_agm005668907
_cell_length_a     2.92552
_cell_length_b     2.90534
_cell_length_c     12.34366
_cell_angle_alpha  96.75857
_cell_angle_beta   96.80572
_cell_angle_gamma  90.00000
_cell_volume       103.44326
_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 0.69165 0.69165 0.38331 1.00000
  Li2 Li 0.55916 0.55916 0.11833 1.00000
  Li3 Li 0.30250 0.80250 0.60501 1.00000
  In1 In 0.45115 0.95115 0.90230 1.00000
  Pt1 Pt 0.12723 0.12723 0.25445 1.00000
  Pt2 Pt 0.86830 0.36830 0.73661 1.00000
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