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LiLaCuPt2

Alexandria ALEX

Alex-ID: agm005017901 · Space group: I-4m2 (#119)

Alexandria Database API

Basic Information

Formula
LiLaCuPt2
Alex-ID
agm005017901
Elements
4
Sites
5
Space group
I-4m2 (#119)
Crystal system
tetragonal
Volume
95.09
ų
Cell a
3.9664
Å
Cell b
3.9664
Å
Cell c
6.6632
Å
α angle
107.32
°
β angle
107.32
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiLaCuPt2
Li
1.00 · 20.0%
La
1.00 · 20.0%
Cu
1.00 · 20.0%
Pt
2.00 · 40.0%

Energy & Stability

Energy above hull
0.0532
eV/atom
Formation energy
-0.6757
eV/atom
Corrected total energy
-26.5556
eV
Raw total energy
-26.5556
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.6356
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD2_1563_spg119

Decomposition

Li2LaPt3 Li2Pt LaCu3Pt2 LaPt

Computed at

2022-07-04 11:54:43.336316

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: agm005017901).

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 agm005017901
data_agm005017901
_cell_length_a     3.96638
_cell_length_b     3.96638
_cell_length_c     6.66317
_cell_angle_alpha  107.31559
_cell_angle_beta   107.31559
_cell_angle_gamma  90.00000
_cell_volume       95.08746
_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 0.25000 0.75000 0.50000 1.00000
  La1 La 0.00000 0.00000 0.00000 1.00000
  Cu1 Cu 0.75000 0.25000 0.50000 1.00000
  Pt1 Pt 0.61215 0.61215 0.22430 1.00000
  Pt2 Pt 0.38785 0.38785 0.77570 1.00000
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