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Li(CePt4)3

Alexandria ALEX

Alex-ID: agm043933877 · Space group: P4/mmm (#123)

Basic Information

Formula
Li(CePt4)3
Alex-ID
agm043933877
Elements
3
Sites
16
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
325.07
ų
Cell a
3.9004
Å
Cell b
3.9004
Å
Cell c
21.3680
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li(CePt4)3
Li
1.00 · 6.3%
Ce
3.00 · 18.8%
Pt
12.00 · 75.0%

Energy & Stability

Energy above hull
0.3514
eV/atom
Formation energy
-0.4659
eV/atom
Corrected total energy
-100.2263
eV
Raw total energy
-100.2263
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0016
eV
DOS at Fermi level
18.1444
Total magnetisation
0.6190
μB

Additional Information

Prototype ID

AB3C12_182_spg123

Decomposition

LiPt3 CePt3

Computed at

2025-01-30 09:51:50

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: agm043933877).

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 agm043933877
data_agm043933877
_cell_length_a     3.90040
_cell_length_b     3.90040
_cell_length_c     21.36800
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       325.07407
_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 0.50000 0.50000 0.00000 1.00000
  Ce1 Ce 0.50000 0.50000 0.80535 1.00000
  Ce2 Ce 0.50000 0.50000 0.50000 1.00000
  Ce3 Ce 0.50000 0.50000 0.19465 1.00000
  Pt1 Pt 0.00000 0.00000 0.00000 1.00000
  Pt2 Pt 0.00000 0.00000 0.61756 1.00000
  Pt3 Pt 0.00000 0.00000 0.50000 1.00000
  Pt4 Pt 0.00000 0.00000 0.38244 1.00000
  Pt5 Pt 0.00000 0.50000 0.29348 1.00000
  Pt6 Pt 0.00000 0.50000 0.90700 1.00000
  Pt7 Pt 0.00000 0.50000 0.09300 1.00000
  Pt8 Pt 0.00000 0.50000 0.70652 1.00000
  Pt9 Pt 0.50000 0.00000 0.29348 1.00000
  Pt10 Pt 0.50000 0.00000 0.90700 1.00000
  Pt11 Pt 0.50000 0.00000 0.09300 1.00000
  Pt12 Pt 0.50000 0.00000 0.70652 1.00000
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