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Li2Lu6H

Alexandria ALEX

Alex-ID: agm073030699 · Space group: P-3m1 (#164)

Basic Information

Formula
Li2Lu6H
Alex-ID
agm073030699
Elements
3
Sites
9
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
220.40
ų
Cell a
6.8037
Å
Cell b
6.8037
Å
Cell c
5.4978
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li2Lu6H
Li
2.00 · 22.2%
Lu
6.00 · 66.7%
H
1.00 · 11.1%

Energy & Stability

Energy above hull
0.2160
eV/atom
Formation energy
0.0863
eV/atom
Corrected total energy
-33.4171
eV
Raw total energy
-33.4171
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
12.6850
Total magnetisation
1.1760
μB

Additional Information

Prototype ID

AB2C6_0_spg164

Decomposition

LuH2 Li Lu

Computed at

2024-10-29 01:19:22

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: agm073030699).

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 agm073030699
data_agm073030699
_cell_length_a     6.80373
_cell_length_b     6.80373
_cell_length_c     5.49777
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       220.39983
_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 0.33333 0.66667 0.24678 1.00000
  Li2 Li 0.66667 0.33333 0.75322 1.00000
  Lu1 Lu 0.16743 0.33486 0.74656 1.00000
  Lu2 Lu 0.83257 0.66514 0.25344 1.00000
  Lu3 Lu 0.66514 0.83257 0.74656 1.00000
  Lu4 Lu 0.33486 0.16743 0.25344 1.00000
  Lu5 Lu 0.16743 0.83257 0.74656 1.00000
  Lu6 Lu 0.83257 0.16743 0.25344 1.00000
  H1 H 0.00000 0.00000 0.00000 1.00000
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