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LiLaMg

Alexandria ALEX

Alex-ID: agm005678682 · Space group: Imma (#74)

Basic Information

Formula
LiLaMg
Alex-ID
agm005678682
Elements
3
Sites
6
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
163.55
ų
Cell a
6.1240
Å
Cell b
6.1240
Å
Cell c
6.1240
Å
α angle
90.96
°
β angle
117.92
°
γ angle
121.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiLaMg
Li
2.00 · 33.3%
La
2.00 · 33.3%
Mg
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0593
eV/atom
Formation energy
-0.0159
eV/atom
Corrected total energy
-16.9673
eV
Raw total energy
-16.9673
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0011
eV
DOS at Fermi level
8.4597
Total magnetisation
-0.0085
μB

Additional Information

Prototype ID

ABC_63_spg74

Decomposition

LaMg Li

Computed at

2023-06-17 18:26:30.653794

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: agm005678682).

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 agm005678682
data_agm005678682
_cell_length_a     6.12395
_cell_length_b     6.12395
_cell_length_c     6.12395
_cell_angle_alpha  90.95638
_cell_angle_beta   117.92028
_cell_angle_gamma  121.00187
_cell_volume       163.55108
_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 0.00000 0.50000 0.00000 1.00000
  La1 La 0.25000 0.13132 0.38132 1.00000
  La2 La 0.75000 0.86868 0.61868 1.00000
  Mg1 Mg 0.00000 0.50000 0.50000 1.00000
  Mg2 Mg 0.50000 0.50000 0.00000 1.00000
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