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LiMg6V

Alexandria ALEX

Alex-ID: agm005288583 · Space group: Amm2 (#38)

Basic Information

Formula
LiMg6V
Alex-ID
agm005288583
Elements
3
Sites
8
Space group
Amm2 (#38)
Crystal system
orthorhombic
Volume
170.08
ų
Cell a
6.2229
Å
Cell b
6.2229
Å
Cell c
5.0343
Å
α angle
90.00
°
β angle
90.00
°
γ angle
119.26
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiMg6V
Li
1.00 · 12.5%
Mg
6.00 · 75.0%
V
1.00 · 12.5%

Energy & Stability

Energy above hull
0.1802
eV/atom
Formation energy
0.1539
eV/atom
Corrected total energy
-19.3688
eV
Raw total energy
-19.3688
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0044
eV
DOS at Fermi level
4.2371
Total magnetisation
3.3655
μB

Additional Information

Prototype ID

ABC6_41_spg38

Decomposition

LiMg7 LiMg2 V

Computed at

2023-05-07 04:54:53.091405

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: agm005288583).

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 agm005288583
data_agm005288583
_cell_length_a     6.22291
_cell_length_b     6.22291
_cell_length_c     5.03434
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  119.25755
_cell_volume       170.08328
_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 0.66475 0.33525 0.00000 1.00000
  Mg1 Mg 0.16904 0.33540 0.00000 1.00000
  Mg2 Mg 0.66460 0.83096 0.00000 1.00000
  Mg3 Mg 0.33289 0.15702 0.50000 1.00000
  Mg4 Mg 0.84298 0.66711 0.50000 1.00000
  Mg5 Mg 0.32785 0.67215 0.50000 1.00000
  Mg6 Mg 0.83247 0.16753 0.50000 1.00000
  V1 V 0.16542 0.83458 0.00000 1.00000
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