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Li(La2Mg)2

Alexandria ALEX

Alex-ID: agm006015145 · Space group: R-3m (#166)

Basic Information

Formula
Li(La2Mg)2
Alex-ID
agm006015145
Elements
3
Sites
7
Space group
R-3m (#166)
Crystal system
trigonal
Volume
235.33
ų
Cell a
5.5412
Å
Cell b
5.5412
Å
Cell c
9.4105
Å
α angle
72.88
°
β angle
72.88
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li(La2Mg)2
Li
1.00 · 14.3%
La
4.00 · 57.1%
Mg
2.00 · 28.6%

Energy & Stability

Energy above hull
0.2004
eV/atom
Formation energy
0.1359
eV/atom
Corrected total energy
-23.8614
eV
Raw total energy
-23.8614
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
12.6888
Total magnetisation
0.0084
μB

Additional Information

Prototype ID

AB2C4_1633_spg166

Decomposition

LaMg Li La

Computed at

2023-10-13 18:28:16

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: agm006015145).

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 agm006015145
data_agm006015145
_cell_length_a     5.54116
_cell_length_b     5.54116
_cell_length_c     9.41051
_cell_angle_alpha  72.87773
_cell_angle_beta   72.87772
_cell_angle_gamma  60.00003
_cell_volume       235.32935
_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
  La1 La 0.87017 0.87017 0.38948 1.00000
  La2 La 0.12983 0.12983 0.61052 1.00000
  La3 La 0.61660 0.61660 0.15021 1.00000
  La4 La 0.38340 0.38340 0.84979 1.00000
  Mg1 Mg 0.74378 0.74378 0.76866 1.00000
  Mg2 Mg 0.25622 0.25622 0.23134 1.00000
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