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LiLu3

Alexandria ALEX

Alex-ID: agm005498600 · Space group: P6_3/mmc (#194)

Basic Information

Formula
LiLu3
Alex-ID
agm005498600
Elements
2
Sites
8
Space group
P6_3/mmc (#194)
Crystal system
hexagonal
Volume
219.35
ų
Cell a
6.8334
Å
Cell b
6.8334
Å
Cell c
5.4241
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiLu3
Li
2.00 · 25.0%
Lu
6.00 · 75.0%

Energy & Stability

Energy above hull
0.1793
eV/atom
Formation energy
0.1793
eV/atom
Corrected total energy
-29.5193
eV
Raw total energy
-29.5193
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.1934
Total magnetisation
0.6591
μB

Additional Information

Prototype ID

AB3_3_spg194

Decomposition

Lu Li

Computed at

2023-03-19 01:27:48.700313

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: agm005498600).

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 agm005498600
data_agm005498600
_cell_length_a     6.83339
_cell_length_b     6.83339
_cell_length_c     5.42408
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       219.34528
_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 0.66667 0.33333 0.25000 1.00000
  Li2 Li 0.33333 0.66667 0.75000 1.00000
  Lu1 Lu 0.83250 0.16750 0.75000 1.00000
  Lu2 Lu 0.33500 0.16750 0.75000 1.00000
  Lu3 Lu 0.83250 0.66500 0.75000 1.00000
  Lu4 Lu 0.16750 0.83250 0.25000 1.00000
  Lu5 Lu 0.66500 0.83250 0.25000 1.00000
  Lu6 Lu 0.16750 0.33500 0.25000 1.00000
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