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Li(Ce3Pt4)2

Alexandria ALEX

Alex-ID: agm072999596 · Space group: P-1 (#2)

Basic Information

Formula
Li(Ce3Pt4)2
Alex-ID
agm072999596
Elements
3
Sites
15
Space group
P-1 (#2)
Crystal system
triclinic
Volume
328.28
ų
Cell a
5.7016
Å
Cell b
8.0446
Å
Cell c
8.2663
Å
α angle
109.07
°
β angle
102.16
°
γ angle
104.70
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li(Ce3Pt4)2
Li
1.00 · 6.7%
Ce
6.00 · 40.0%
Pt
8.00 · 53.3%

Energy & Stability

Energy above hull
0.0870
eV/atom
Formation energy
-0.9352
eV/atom
Corrected total energy
-100.2486
eV
Raw total energy
-100.2485
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0020
eV
DOS at Fermi level
29.3099
Total magnetisation
3.1566
μB

Additional Information

Prototype ID

AB6C8_565_spg2

Decomposition

Ce3Pt4 CePt Li2Pt

Computed at

2024-10-06 19:14:58.109089

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: agm072999596).

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 agm072999596
data_agm072999596
_cell_length_a     5.70161
_cell_length_b     8.04462
_cell_length_c     8.26632
_cell_angle_alpha  109.06899
_cell_angle_beta   102.15564
_cell_angle_gamma  104.69625
_cell_volume       328.28166
_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 0.00000 0.50000 0.00000 1.00000
  Ce1 Ce 0.64014 0.62414 0.76055 1.00000
  Ce2 Ce 0.63591 0.10483 0.84460 1.00000
  Ce3 Ce 0.06634 0.77194 0.48013 1.00000
  Ce4 Ce 0.35986 0.37586 0.23945 1.00000
  Ce5 Ce 0.36409 0.89517 0.15540 1.00000
  Ce6 Ce 0.93366 0.22806 0.51987 1.00000
  Pt1 Pt 0.72081 0.65615 0.13368 1.00000
  Pt2 Pt 0.27919 0.34385 0.86632 1.00000
  Pt3 Pt 0.84884 0.36889 0.22371 1.00000
  Pt4 Pt 0.88064 0.00981 0.14424 1.00000
  Pt5 Pt 0.42183 0.19231 0.51245 1.00000
  Pt6 Pt 0.15116 0.63111 0.77629 1.00000
  Pt7 Pt 0.11936 0.99019 0.85576 1.00000
  Pt8 Pt 0.57817 0.80769 0.48755 1.00000
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