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Li2Mg4ZnAg2

Alexandria ALEX

Alex-ID: agm004569409 · Space group: P-1 (#2)

Basic Information

Formula
Li2Mg4ZnAg2
Alex-ID
agm004569409
Elements
4
Sites
9
Space group
P-1 (#2)
Crystal system
triclinic
Volume
174.36
ų
Cell a
5.4121
Å
Cell b
7.5480
Å
Cell c
6.3150
Å
α angle
129.08
°
β angle
118.64
°
γ angle
67.17
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li2Mg4ZnAg2
Li
2.00 · 22.2%
Mg
4.00 · 44.4%
Zn
1.00 · 11.1%
Ag
2.00 · 22.2%

Energy & Stability

Energy above hull
0.0981
eV/atom
Formation energy
-0.1102
eV/atom
Corrected total energy
-18.1786
eV
Raw total energy
-18.1786
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0685
eV
DOS at Fermi level
2.7050
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D4_173_spg12

Decomposition

LiMg2Zn3 LiMg3Ag2 LiMg2Ag Li3Zn4

Computed at

2022-06-19 15:50:43.960087

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: agm004569409).

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 agm004569409
data_agm004569409
_cell_length_a     5.41212
_cell_length_b     7.54801
_cell_length_c     6.31501
_cell_angle_alpha  129.07806
_cell_angle_beta   118.63688
_cell_angle_gamma  67.16549
_cell_volume       174.35969
_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 0.85431 0.37352 0.98502 1.00000
  Li2 Li 0.14569 0.62648 0.01498 1.00000
  Mg1 Mg 0.58385 0.83954 0.10725 1.00000
  Mg2 Mg 0.66839 0.62898 0.49303 1.00000
  Mg3 Mg 0.41615 0.16046 0.89275 1.00000
  Mg4 Mg 0.33161 0.37102 0.50697 1.00000
  Zn1 Zn 0.00000 0.00000 0.00000 1.00000
  Ag1 Ag 0.09442 0.78593 0.51567 1.00000
  Ag2 Ag 0.90558 0.21407 0.48433 1.00000
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