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Li2(TaPt)3

Alexandria ALEX

Alex-ID: agm010084074 · Space group: Cmcm (#63)

Basic Information

Formula
Li2(TaPt)3
Alex-ID
agm010084074
Elements
3
Sites
16
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
256.39
ų
Cell a
7.0514
Å
Cell b
7.0514
Å
Cell c
13.2708
Å
α angle
90.00
°
β angle
90.00
°
γ angle
157.13
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li2(TaPt)3
Li
4.00 · 25.0%
Ta
6.00 · 37.5%
Pt
6.00 · 37.5%

Energy & Stability

Energy above hull
0.1718
eV/atom
Formation energy
-0.3745
eV/atom
Corrected total energy
-121.2909
eV
Raw total energy
-121.2909
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0089
eV
DOS at Fermi level
14.0742
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C3_121_spg63

Decomposition

TaPt Ta11Pt4 Li2Pt

Computed at

2024-03-06 14:24:23.221138

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: agm010084074).

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 agm010084074
data_agm010084074
_cell_length_a     7.05141
_cell_length_b     7.05141
_cell_length_c     13.27083
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  157.13500
_cell_volume       256.39473
_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 0.24776 0.75224 0.42114 1.00000
  Li2 Li 0.75224 0.24776 0.92114 1.00000
  Li3 Li 0.24776 0.75224 0.07886 1.00000
  Li4 Li 0.75224 0.24776 0.57886 1.00000
  Ta1 Ta 0.05439 0.94561 0.86350 1.00000
  Ta2 Ta 0.94561 0.05439 0.36350 1.00000
  Ta3 Ta 0.05439 0.94561 0.63650 1.00000
  Ta4 Ta 0.94561 0.05439 0.13650 1.00000
  Ta5 Ta 0.37496 0.62504 0.75000 1.00000
  Ta6 Ta 0.62504 0.37496 0.25000 1.00000
  Pt1 Pt 0.40635 0.59365 0.95645 1.00000
  Pt2 Pt 0.59365 0.40635 0.45645 1.00000
  Pt3 Pt 0.40635 0.59365 0.54355 1.00000
  Pt4 Pt 0.59365 0.40635 0.04355 1.00000
  Pt5 Pt 0.69032 0.30968 0.75000 1.00000
  Pt6 Pt 0.30968 0.69032 0.25000 1.00000
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