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Na(Li2Mg)6

Alexandria ALEX

Alex-ID: agm006113073 · Space group: R-3 (#148)

Basic Information

Formula
Na(Li2Mg)6
Alex-ID
agm006113073
Elements
3
Sites
19
Space group
R-3 (#148)
Crystal system
trigonal
Volume
423.32
ų
Cell a
8.0563
Å
Cell b
8.0563
Å
Cell c
8.0563
Å
α angle
107.98
°
β angle
107.98
°
γ angle
107.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na(Li2Mg)6
Na
1.00 · 5.3%
Li
12.00 · 63.2%
Mg
6.00 · 31.6%

Energy & Stability

Energy above hull
0.1114
eV/atom
Formation energy
0.0682
eV/atom
Corrected total energy
-32.5561
eV
Raw total energy
-32.5561
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
12.7075
Total magnetisation
-0.0002
μB

Additional Information

Prototype ID

AB6C12_79_spg148

Decomposition

Li3Mg2 Li3Mg Na

Computed at

2023-08-25 22:33:42.867557

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: agm006113073).

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 agm006113073
data_agm006113073
_cell_length_a     8.05634
_cell_length_b     8.05634
_cell_length_c     8.05634
_cell_angle_alpha  107.97767
_cell_angle_beta   107.97767
_cell_angle_gamma  107.97769
_cell_volume       423.31984
_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 0.00000 0.00000 0.00000 1.00000
  Li1 Li 0.46055 0.19331 0.57681 1.00000
  Li2 Li 0.19331 0.57681 0.46055 1.00000
  Li3 Li 0.57681 0.46055 0.19331 1.00000
  Li4 Li 0.53945 0.80669 0.42319 1.00000
  Li5 Li 0.80669 0.42319 0.53945 1.00000
  Li6 Li 0.42319 0.53945 0.80669 1.00000
  Li7 Li 0.28999 0.16004 0.83640 1.00000
  Li8 Li 0.16360 0.71001 0.83996 1.00000
  Li9 Li 0.83996 0.16360 0.71001 1.00000
  Li10 Li 0.71001 0.83996 0.16360 1.00000
  Li11 Li 0.83640 0.28999 0.16004 1.00000
  Li12 Li 0.16004 0.83640 0.28999 1.00000
  Mg1 Mg 0.05521 0.19589 0.48189 1.00000
  Mg2 Mg 0.80411 0.51811 0.94479 1.00000
  Mg3 Mg 0.51811 0.94479 0.80411 1.00000
  Mg4 Mg 0.94479 0.80411 0.51811 1.00000
  Mg5 Mg 0.19589 0.48189 0.05521 1.00000
  Mg6 Mg 0.48189 0.05521 0.19589 1.00000
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