Navigation

HEAS Data Platform · Materials Science Database

Li3Pt2

Alexandria ALEX

Alex-ID: agm005508153 · Space group: Fddd (#70)

Basic Information

Formula
Li3Pt2
Alex-ID
agm005508153
Elements
2
Sites
10
Space group
Fddd (#70)
Crystal system
orthorhombic
Volume
137.66
ų
Cell a
7.8373
Å
Cell b
6.9384
Å
Cell c
4.9990
Å
α angle
80.28
°
β angle
60.76
°
γ angle
38.95
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li3Pt2
Li
6.00 · 60.0%
Pt
4.00 · 40.0%

Energy & Stability

Energy above hull
0.1470
eV/atom
Formation energy
-0.4315
eV/atom
Corrected total energy
-40.1499
eV
Raw total energy
-40.1498
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0176
eV
DOS at Fermi level
3.2598
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3_588_spg43

Decomposition

Li2Pt LiPt

Computed at

2023-03-20 06:55:31.797378

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: agm005508153).

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 agm005508153
data_agm005508153
_cell_length_a     7.83725
_cell_length_b     6.93844
_cell_length_c     4.99899
_cell_angle_alpha  80.28232
_cell_angle_beta   60.76362
_cell_angle_gamma  38.95407
_cell_volume       137.65803
_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 0.60141 0.60141 0.39859 1.00000
  Li2 Li 0.39859 0.39859 0.60141 1.00000
  Li3 Li 0.64859 0.64859 0.85141 1.00000
  Li4 Li 0.85141 0.85141 0.64859 1.00000
  Li5 Li 0.00000 0.00000 0.00000 1.00000
  Li6 Li 0.25000 0.25000 0.25000 1.00000
  Pt1 Pt 0.05050 0.05050 0.44950 1.00000
  Pt2 Pt 0.44950 0.44950 0.05050 1.00000
  Pt3 Pt 0.19950 0.19950 0.80050 1.00000
  Pt4 Pt 0.80050 0.80050 0.19950 1.00000
Get direct link