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LiLaMg11

Alexandria ALEX

Alex-ID: agm005703536 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
LiLaMg11
Alex-ID
agm005703536
Elements
3
Sites
13
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
311.20
ų
Cell a
5.8212
Å
Cell b
7.8313
Å
Cell c
7.8653
Å
α angle
82.42
°
β angle
68.28
°
γ angle
69.10
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiLaMg11
Li
1.00 · 7.7%
La
1.00 · 7.7%
Mg
11.00 · 84.6%

Energy & Stability

Energy above hull
0.0106
eV/atom
Formation energy
-0.0618
eV/atom
Corrected total energy
-25.1849
eV
Raw total energy
-25.1849
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0050
eV
DOS at Fermi level
7.4397
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC11_5_spg12

Decomposition

LiMg7 La2Mg17 LiMg2

Computed at

2023-06-29 14:49:49.268841

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: agm005703536).

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 agm005703536
data_agm005703536
_cell_length_a     5.82122
_cell_length_b     7.83135
_cell_length_c     7.86529
_cell_angle_alpha  82.41569
_cell_angle_beta   68.28081
_cell_angle_gamma  69.10477
_cell_volume       311.20096
_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 0.50000 0.50000 0.00000 1.00000
  La1 La 0.00000 0.00000 0.00000 1.00000
  Mg1 Mg 0.29249 0.21778 0.21192 1.00000
  Mg2 Mg 0.70751 0.78222 0.78808 1.00000
  Mg3 Mg 0.49559 0.78222 0.21192 1.00000
  Mg4 Mg 0.50441 0.21778 0.78808 1.00000
  Mg5 Mg 0.35313 0.64576 0.64928 1.00000
  Mg6 Mg 0.64687 0.35424 0.35072 1.00000
  Mg7 Mg 0.99758 0.35424 0.64928 1.00000
  Mg8 Mg 0.00242 0.64576 0.35072 1.00000
  Mg9 Mg 0.00000 0.50000 0.00000 1.00000
  Mg10 Mg 0.50000 0.00000 0.50000 1.00000
  Mg11 Mg 0.00000 0.00000 0.50000 1.00000
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