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LiLa2Pt3

Alexandria ALEX

Alex-ID: agm005886512 · Space group: P6_3/mmc (#194)

Basic Information

Formula
LiLa2Pt3
Alex-ID
agm005886512
Elements
3
Sites
12
Space group
P6_3/mmc (#194)
Crystal system
hexagonal
Volume
273.18
ų
Cell a
4.4372
Å
Cell b
4.4372
Å
Cell c
16.0216
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiLa2Pt3
Li
2.00 · 16.7%
La
4.00 · 33.3%
Pt
6.00 · 50.0%

Energy & Stability

Energy above hull
0.1263
eV/atom
Formation energy
-0.8720
eV/atom
Corrected total energy
-70.5293
eV
Raw total energy
-70.5293
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.4993
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_14_spg194

Decomposition

Li2LaPt3 LaPt

Computed at

2023-08-22 11:11:28.113586

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: agm005886512).

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 agm005886512
data_agm005886512
_cell_length_a     4.43720
_cell_length_b     4.43720
_cell_length_c     16.02164
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       273.18396
_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 0.66667 0.33333 0.75000 1.00000
  Li2 Li 0.33333 0.66667 0.25000 1.00000
  La1 La 0.00000 0.00000 0.62238 1.00000
  La2 La 0.00000 0.00000 0.37762 1.00000
  La3 La 0.00000 0.00000 0.12238 1.00000
  La4 La 0.00000 0.00000 0.87762 1.00000
  Pt1 Pt 0.66667 0.33333 0.25000 1.00000
  Pt2 Pt 0.33333 0.66667 0.75000 1.00000
  Pt3 Pt 0.66667 0.33333 0.52771 1.00000
  Pt4 Pt 0.33333 0.66667 0.47229 1.00000
  Pt5 Pt 0.33333 0.66667 0.02771 1.00000
  Pt6 Pt 0.66667 0.33333 0.97229 1.00000
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