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Li4Ce3Pt4

Alexandria ALEX

Alex-ID: agm003381981 · Space group: I-43m (#217)

Basic Information

Formula
Li4Ce3Pt4
Alex-ID
agm003381981
Elements
3
Sites
11
Space group
I-43m (#217)
Crystal system
cubic
Volume
208.83
ų
Cell a
6.4735
Å
Cell b
6.4735
Å
Cell c
6.4735
Å
α angle
109.47
°
β angle
109.47
°
γ angle
109.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li4Ce3Pt4
Li
4.00 · 36.4%
Ce
3.00 · 27.3%
Pt
4.00 · 36.4%

Energy & Stability

Energy above hull
0.2276
eV/atom
Formation energy
-0.5327
eV/atom
Corrected total energy
-55.6686
eV
Raw total energy
-55.6686
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
23.5589
Total magnetisation
2.5697
μB

Additional Information

Prototype ID

A3B4C4_2_spg217

Decomposition

LiCePt CePt Li2Pt

Computed at

2022-02-09 04:01:14.948605

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: agm003381981).

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 agm003381981
data_agm003381981
_cell_length_a     6.47350
_cell_length_b     6.47350
_cell_length_c     6.47350
_cell_angle_alpha  109.47122
_cell_angle_beta   109.47122
_cell_angle_gamma  109.47122
_cell_volume       208.83132
_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 0.23494 0.00000 1.00000
  Li2 Li 0.00000 0.00000 0.23494 1.00000
  Li3 Li 0.23494 0.00000 0.00000 1.00000
  Li4 Li 0.76506 0.76506 0.76506 1.00000
  Ce1 Ce 0.50000 0.50000 0.00000 1.00000
  Ce2 Ce 0.50000 0.00000 0.50000 1.00000
  Ce3 Ce 0.00000 0.50000 0.50000 1.00000
  Pt1 Pt 0.00000 0.59657 0.00000 1.00000
  Pt2 Pt 0.59657 0.00000 0.00000 1.00000
  Pt3 Pt 0.00000 0.00000 0.59657 1.00000
  Pt4 Pt 0.40343 0.40343 0.40343 1.00000
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