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LiCe(ScPt)2

Alexandria ALEX

Alex-ID: agm095568009 · Space group: P-3m1 (#164)

Basic Information

Formula
LiCe(ScPt)2
Alex-ID
agm095568009
Elements
4
Sites
6
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
121.61
ų
Cell a
4.6533
Å
Cell b
4.6533
Å
Cell c
6.4854
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiCe(ScPt)2
Li
1.00 · 16.7%
Ce
1.00 · 16.7%
Sc
2.00 · 33.3%
Pt
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0179
eV/atom
Formation energy
-0.8493
eV/atom
Corrected total energy
-37.7828
eV
Raw total energy
-37.7828
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.6040
Total magnetisation
0.5860
μB

Additional Information

Prototype ID

ABC2D2_308_spg164

Decomposition

LiCePt LiSc3Pt2 Ce2Sc3Pt4 Ce

Computed at

2025-04-13 23:15:30

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: agm095568009).

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 agm095568009
data_agm095568009
_cell_length_a     4.65328
_cell_length_b     4.65328
_cell_length_c     6.48539
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       121.61438
_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 0.00000 0.50000 1.00000
  Ce1 Ce 0.00000 0.00000 0.00000 1.00000
  Sc1 Sc 0.33333 0.66667 0.33826 1.00000
  Sc2 Sc 0.66667 0.33333 0.66174 1.00000
  Pt1 Pt 0.33333 0.66667 0.75626 1.00000
  Pt2 Pt 0.66667 0.33333 0.24374 1.00000
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