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Li(LaMg4)2

Alexandria ALEX

Alex-ID: agm005991070 · Space group: C2/m (#12)

Basic Information

Formula
Li(LaMg4)2
Alex-ID
agm005991070
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
283.00
ų
Cell a
5.0915
Å
Cell b
6.9331
Å
Cell c
8.6133
Å
α angle
102.42
°
β angle
107.19
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li(LaMg4)2
Li
1.00 · 9.1%
La
2.00 · 18.2%
Mg
8.00 · 72.7%

Energy & Stability

Energy above hull
0.0724
eV/atom
Formation energy
-0.0473
eV/atom
Corrected total energy
-25.0460
eV
Raw total energy
-25.0460
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.2190
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C8_278_spg12

Decomposition

La2Mg17 Li3Mg5 LaMg3

Computed at

2023-09-27 01:37:56

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: agm005991070).

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 agm005991070
data_agm005991070
_cell_length_a     5.09150
_cell_length_b     6.93308
_cell_length_c     8.61332
_cell_angle_alpha  102.42402
_cell_angle_beta   107.19110
_cell_angle_gamma  90.00000
_cell_volume       283.00311
_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 0.00000 0.00000 1.00000
  La1 La 0.21991 0.65581 0.43983 1.00000
  La2 La 0.78009 0.34419 0.56017 1.00000
  Mg1 Mg 0.65437 0.87585 0.30873 1.00000
  Mg2 Mg 0.41530 0.57437 0.83059 1.00000
  Mg3 Mg 0.14575 0.13331 0.29151 1.00000
  Mg4 Mg 0.97882 0.27047 0.95764 1.00000
  Mg5 Mg 0.85424 0.86669 0.70849 1.00000
  Mg6 Mg 0.58470 0.42563 0.16941 1.00000
  Mg7 Mg 0.34563 0.12415 0.69127 1.00000
  Mg8 Mg 0.02118 0.72953 0.04236 1.00000
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