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Na2Li6Mg

Alexandria ALEX

Alex-ID: agm005754700 · Space group: P6/mmm (#191)

Basic Information

Formula
Na2Li6Mg
Alex-ID
agm005754700
Elements
3
Sites
9
Space group
P6/mmm (#191)
Crystal system
hexagonal
Volume
211.42
ų
Cell a
3.0894
Å
Cell b
8.8911
Å
Cell c
8.8911
Å
α angle
59.96
°
β angle
90.02
°
γ angle
90.02
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na2Li6Mg
Na
2.00 · 22.2%
Li
6.00 · 66.7%
Mg
1.00 · 11.1%

Energy & Stability

Energy above hull
0.0588
eV/atom
Formation energy
0.0425
eV/atom
Corrected total energy
-15.3334
eV
Raw total energy
-15.3334
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0020
eV
DOS at Fermi level
4.6929
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB2C6_735_spg191

Decomposition

Li3Mg Na Li

Computed at

2023-07-12 20:36:13.265977

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: agm005754700).

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 agm005754700
data_agm005754700
_cell_length_a     3.08940
_cell_length_b     8.89113
_cell_length_c     8.89113
_cell_angle_alpha  59.96268
_cell_angle_beta   90.02311
_cell_angle_gamma  90.02312
_cell_volume       211.42430
_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
  Na1 Na 0.00002 0.33328 0.33328 1.00000
  Na2 Na 0.99998 0.66672 0.66672 1.00000
  Li1 Li 0.49856 0.67985 0.00001 1.00000
  Li2 Li 0.50144 0.99999 0.32015 1.00000
  Li3 Li 0.50144 0.32015 0.99999 1.00000
  Li4 Li 0.50000 0.67972 0.32028 1.00000
  Li5 Li 0.49856 0.00001 0.67985 1.00000
  Li6 Li 0.50000 0.32028 0.67972 1.00000
  Mg1 Mg 0.00000 0.00000 0.00000 1.00000
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