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Li2Mg6Ag

Alexandria ALEX

Alex-ID: agm005667422 · Space group: P-3m1 (#164)

Basic Information

Formula
Li2Mg6Ag
Alex-ID
agm005667422
Elements
3
Sites
9
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
182.78
ų
Cell a
4.8576
Å
Cell b
4.8570
Å
Cell c
8.9460
Å
α angle
89.99
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li2Mg6Ag
Li
2.00 · 22.2%
Mg
6.00 · 66.7%
Ag
1.00 · 11.1%

Energy & Stability

Energy above hull
0.0158
eV/atom
Formation energy
-0.0997
eV/atom
Corrected total energy
-17.1440
eV
Raw total energy
-17.1440
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.9362
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_925_spg164

Decomposition

LiMg2 LiMg7 LiMg2Ag

Computed at

2023-07-12 20:28:33.045987

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: agm005667422).

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 agm005667422
data_agm005667422
_cell_length_a     4.85765
_cell_length_b     4.85699
_cell_length_c     8.94602
_cell_angle_alpha  89.98938
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00450
_cell_volume       182.78218
_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 0.66708 0.33416 0.72032 1.00000
  Li2 Li 0.33292 0.66584 0.27968 1.00000
  Mg1 Mg 0.33352 0.66704 0.94770 1.00000
  Mg2 Mg 0.66648 0.33296 0.05230 1.00000
  Mg3 Mg 0.99956 0.99912 0.18351 1.00000
  Mg4 Mg 0.66654 0.33309 0.40050 1.00000
  Mg5 Mg 0.00044 0.00088 0.81649 1.00000
  Mg6 Mg 0.33346 0.66691 0.59950 1.00000
  Ag1 Ag 0.00000 0.00000 0.50000 1.00000
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