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Li5Ce3Re

Alexandria ALEX

Alex-ID: agm072198153 · Space group: Cm (#8)

Basic Information

Formula
Li5Ce3Re
Alex-ID
agm072198153
Elements
3
Sites
9
Space group
Cm (#8)
Crystal system
monoclinic
Volume
200.69
ų
Cell a
5.1919
Å
Cell b
5.2574
Å
Cell c
8.6016
Å
α angle
84.73
°
β angle
79.35
°
γ angle
60.43
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li5Ce3Re
Li
5.00 · 55.6%
Ce
3.00 · 33.3%
Re
1.00 · 11.1%

Energy & Stability

Energy above hull
0.1426
eV/atom
Formation energy
0.1298
eV/atom
Corrected total energy
-38.6509
eV
Raw total energy
-38.6509
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0026
eV
DOS at Fermi level
14.9002
Total magnetisation
1.6525
μB

Additional Information

Prototype ID

AB3C5_1247_spg8

Decomposition

CeRe2 Li Ce

Computed at

2024-09-24 14:24:55.644936

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: agm072198153).

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 agm072198153
data_agm072198153
_cell_length_a     5.19188
_cell_length_b     5.25739
_cell_length_c     8.60157
_cell_angle_alpha  84.72881
_cell_angle_beta   79.34938
_cell_angle_gamma  60.43231
_cell_volume       200.69268
_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 0.21194 0.79951 0.66890 1.00000
  Li2 Li 0.32457 0.44835 0.39003 1.00000
  Li3 Li 0.90064 0.42309 0.66903 1.00000
  Li4 Li 0.53933 0.11133 0.67296 1.00000
  Li5 Li 0.66201 0.77315 0.39031 1.00000
  Ce1 Ce 0.77101 0.77563 0.00528 1.00000
  Ce2 Ce 0.03226 0.11091 0.24931 1.00000
  Ce3 Ce 0.43547 0.44683 0.00513 1.00000
  Re1 Re 0.12278 0.11119 0.94905 1.00000
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