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LiCeAlPt2

Alexandria ALEX

Alex-ID: agm005018082 · Space group: I-4m2 (#119)

Basic Information

Formula
LiCeAlPt2
Alex-ID
agm005018082
Elements
4
Sites
5
Space group
I-4m2 (#119)
Crystal system
tetragonal
Volume
93.44
ų
Cell a
3.9134
Å
Cell b
3.9134
Å
Cell c
6.6993
Å
α angle
106.98
°
β angle
106.98
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiCeAlPt2
Li
1.00 · 20.0%
Ce
1.00 · 20.0%
Al
1.00 · 20.0%
Pt
2.00 · 40.0%

Energy & Stability

Energy above hull
0.0259
eV/atom
Formation energy
-0.9058
eV/atom
Corrected total energy
-28.2982
eV
Raw total energy
-28.2982
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.8310
Total magnetisation
0.8419
μB

Additional Information

Prototype ID

ABCD2_1563_spg119

Decomposition

Ce3(AlPt)4 CePt LiAlPt2 Li2AlPt

Computed at

2022-07-04 11:30:19.750480

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: agm005018082).

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 agm005018082
data_agm005018082
_cell_length_a     3.91344
_cell_length_b     3.91344
_cell_length_c     6.69927
_cell_angle_alpha  106.98249
_cell_angle_beta   106.98249
_cell_angle_gamma  90.00000
_cell_volume       93.43746
_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 0.75000 0.25000 0.50000 1.00000
  Ce1 Ce 0.00000 0.00000 0.00000 1.00000
  Al1 Al 0.25000 0.75000 0.50000 1.00000
  Pt1 Pt 0.61365 0.61365 0.22730 1.00000
  Pt2 Pt 0.38635 0.38635 0.77270 1.00000
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