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Li3TiPt4

Alexandria ALEX

Alex-ID: agm017346161 · Space group: R-3m (#166)

Basic Information

Formula
Li3TiPt4
Alex-ID
agm017346161
Elements
3
Sites
8
Space group
R-3m (#166)
Crystal system
trigonal
Volume
110.29
ų
Cell a
7.3240
Å
Cell b
7.3240
Å
Cell c
7.3240
Å
α angle
34.13
°
β angle
34.13
°
γ angle
34.13
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li3TiPt4
Li
3.00 · 37.5%
Ti
1.00 · 12.5%
Pt
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0249
eV/atom
Formation energy
-0.7091
eV/atom
Corrected total energy
-43.6614
eV
Raw total energy
-43.6614
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.6449
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4_9_spg5

Decomposition

LiTiPt2 LiPt

Computed at

2025-02-24 20:21:25

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: agm017346161).

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 agm017346161
data_agm017346161
_cell_length_a     7.32403
_cell_length_b     7.32403
_cell_length_c     7.32403
_cell_angle_alpha  34.13480
_cell_angle_beta   34.13480
_cell_angle_gamma  34.13480
_cell_volume       110.29441
_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 0.75173 0.75173 0.75173 1.00000
  Li2 Li 0.24827 0.24827 0.24827 1.00000
  Li3 Li 0.50000 0.50000 0.50000 1.00000
  Ti1 Ti 0.00000 0.00000 0.00000 1.00000
  Pt1 Pt 0.12494 0.12494 0.12494 1.00000
  Pt2 Pt 0.62475 0.62475 0.62475 1.00000
  Pt3 Pt 0.87506 0.87506 0.87506 1.00000
  Pt4 Pt 0.37525 0.37525 0.37525 1.00000
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