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LiCe2BePt6

Alexandria ALEX

Alex-ID: agm004926331 · Space group: R-3m (#166)

Basic Information

Formula
LiCe2BePt6
Alex-ID
agm004926331
Elements
4
Sites
10
Space group
R-3m (#166)
Crystal system
trigonal
Volume
183.67
ų
Cell a
5.6164
Å
Cell b
7.4649
Å
Cell c
5.6170
Å
α angle
67.88
°
β angle
60.01
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiCe2BePt6
Li
1.00 · 10.0%
Ce
2.00 · 20.0%
Be
1.00 · 10.0%
Pt
6.00 · 60.0%

Energy & Stability

Energy above hull
0.1391
eV/atom
Formation energy
-0.7651
eV/atom
Corrected total energy
-61.6874
eV
Raw total energy
-61.6874
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0053
eV
DOS at Fermi level
11.3054
Total magnetisation
0.9024
μB

Additional Information

Prototype ID

ABC2D6_455_spg166

Decomposition

LiBe3Pt4 CePt2 LiPt

Computed at

2022-07-25 11:49:24.737012

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: agm004926331).

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 agm004926331
data_agm004926331
_cell_length_a     5.61641
_cell_length_b     7.46491
_cell_length_c     5.61698
_cell_angle_alpha  67.87781
_cell_angle_beta   60.00610
_cell_angle_gamma  90.00246
_cell_volume       183.66695
_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 1.00000 1.00000 0.00000 1.00000
  Ce1 Ce 0.71173 0.13533 0.57660 1.00000
  Ce2 Ce 0.28827 0.86467 0.42339 1.00000
  Be1 Be 0.50000 0.50000 0.00000 1.00000
  Pt1 Pt 0.25661 0.28159 0.48690 1.00000
  Pt2 Pt 0.74344 0.71864 0.02454 1.00000
  Pt3 Pt 0.23190 0.71859 0.02457 1.00000
  Pt4 Pt 0.76810 0.28140 0.97544 1.00000
  Pt5 Pt 0.25656 0.28136 0.97546 1.00000
  Pt6 Pt 0.74339 0.71841 0.51311 1.00000
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