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LiEu6

Alexandria ALEX

Alex-ID: agm005405614 · Space group: Im-3m (#229)

Basic Information

Formula
LiEu6
Alex-ID
agm005405614
Elements
2
Sites
7
Space group
Im-3m (#229)
Crystal system
cubic
Volume
428.65
ų
Cell a
8.2270
Å
Cell b
8.2270
Å
Cell c
8.2270
Å
α angle
109.47
°
β angle
109.47
°
γ angle
109.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiEu6
Li
1.00 · 14.3%
Eu
6.00 · 85.7%

Energy & Stability

Energy above hull
1.0573
eV/atom
Formation energy
1.0573
eV/atom
Corrected total energy
-56.1592
eV
Raw total energy
-56.1592
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0106
eV
DOS at Fermi level
10.3686
Total magnetisation
48.5927
μB

Additional Information

Prototype ID

AB6_105_spg229

Decomposition

Eu Li

Computed at

2022-12-15 23:05:33.915710

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: agm005405614).

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 agm005405614
data_agm005405614
_cell_length_a     8.22702
_cell_length_b     8.22702
_cell_length_c     8.22702
_cell_angle_alpha  109.47122
_cell_angle_beta   109.47122
_cell_angle_gamma  109.47122
_cell_volume       428.65270
_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 0.00000 1.00000
  Eu1 Eu 0.25000 0.75000 0.50000 1.00000
  Eu2 Eu 0.50000 0.75000 0.25000 1.00000
  Eu3 Eu 0.25000 0.50000 0.75000 1.00000
  Eu4 Eu 0.75000 0.25000 0.50000 1.00000
  Eu5 Eu 0.50000 0.25000 0.75000 1.00000
  Eu6 Eu 0.75000 0.50000 0.25000 1.00000
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