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Li3La3Mg8

Alexandria ALEX

Alex-ID: agm005696161 · Space group: Immm (#71)

Basic Information

Formula
Li3La3Mg8
Alex-ID
agm005696161
Elements
3
Sites
14
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
366.12
ų
Cell a
5.2510
Å
Cell b
9.0730
Å
Cell c
9.0730
Å
α angle
64.33
°
β angle
73.18
°
γ angle
73.18
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li3La3Mg8
Li
3.00 · 21.4%
La
3.00 · 21.4%
Mg
8.00 · 57.1%

Energy & Stability

Energy above hull
0.0661
eV/atom
Formation energy
-0.0430
eV/atom
Corrected total energy
-33.8828
eV
Raw total energy
-33.8828
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0005
eV
DOS at Fermi level
12.1747
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B3C8_19_spg12

Decomposition

LaMg LaMg3 Li

Computed at

2023-06-29 10:29:12.463797

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: agm005696161).

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 agm005696161
data_agm005696161
_cell_length_a     5.25096
_cell_length_b     9.07297
_cell_length_c     9.07298
_cell_angle_alpha  64.32857
_cell_angle_beta   73.17955
_cell_angle_gamma  73.17955
_cell_volume       366.11763
_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
  Li2 Li 1.00000 0.85841 0.14159 1.00000
  Li3 Li 0.00000 0.14159 0.85841 1.00000
  La1 La 0.50000 0.50000 0.50000 1.00000
  La2 La 0.76376 0.23624 0.23624 1.00000
  La3 La 0.23624 0.76376 0.76376 1.00000
  Mg1 Mg 0.64167 0.04540 0.67125 1.00000
  Mg2 Mg 0.35833 0.95460 0.32875 1.00000
  Mg3 Mg 0.64167 0.67125 0.04540 1.00000
  Mg4 Mg 0.35833 0.32875 0.95460 1.00000
  Mg5 Mg 0.85827 0.79504 0.48843 1.00000
  Mg6 Mg 0.14173 0.20496 0.51157 1.00000
  Mg7 Mg 0.85827 0.48843 0.79504 1.00000
  Mg8 Mg 0.14173 0.51157 0.20496 1.00000
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