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Li4Mg5Ag2

Alexandria ALEX

Alex-ID: agm005664595 · Space group: C2/m (#12)

Basic Information

Formula
Li4Mg5Ag2
Alex-ID
agm005664595
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
212.66
ų
Cell a
3.1063
Å
Cell b
8.2843
Å
Cell c
14.8078
Å
α angle
142.98
°
β angle
108.28
°
γ angle
68.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li4Mg5Ag2
Li
4.00 · 36.4%
Mg
5.00 · 45.5%
Ag
2.00 · 18.2%

Energy & Stability

Energy above hull
0.0831
eV/atom
Formation energy
-0.0827
eV/atom
Corrected total energy
-22.2407
eV
Raw total energy
-22.2407
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0528
eV
DOS at Fermi level
3.7059
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B4C5_951_spg12

Decomposition

Li3Mg Li3Mg2 LiMg2Ag

Computed at

2023-06-24 08:01:44.118635

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: agm005664595).

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 agm005664595
data_agm005664595
_cell_length_a     3.10630
_cell_length_b     8.28427
_cell_length_c     14.80781
_cell_angle_alpha  142.98139
_cell_angle_beta   108.28244
_cell_angle_gamma  68.01347
_cell_volume       212.66342
_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 0.56906 0.46118 0.68553 1.00000
  Li2 Li 0.11258 0.22680 0.89310 1.00000
  Li3 Li 0.43094 0.53882 0.31447 1.00000
  Li4 Li 0.88742 0.77320 0.10690 1.00000
  Mg1 Mg 0.90435 0.98977 0.59882 1.00000
  Mg2 Mg 0.09565 0.01023 0.40118 1.00000
  Mg3 Mg 0.75655 0.71538 0.64900 1.00000
  Mg4 Mg 0.50000 0.00000 0.00000 1.00000
  Mg5 Mg 0.24345 0.28462 0.35100 1.00000
  Ag1 Ag 0.29456 0.49372 0.85861 1.00000
  Ag2 Ag 0.70544 0.50628 0.14139 1.00000
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