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Li3Mg3Zn5

Alexandria ALEX

Alex-ID: agm005684095 · Space group: Cm (#8)

Basic Information

Formula
Li3Mg3Zn5
Alex-ID
agm005684095
Elements
3
Sites
11
Space group
Cm (#8)
Crystal system
monoclinic
Volume
196.85
ų
Cell a
5.1584
Å
Cell b
6.6556
Å
Cell c
6.6557
Å
α angle
113.40
°
β angle
79.08
°
γ angle
79.09
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li3Mg3Zn5
Li
3.00 · 27.3%
Mg
3.00 · 27.3%
Zn
5.00 · 45.5%

Energy & Stability

Energy above hull
0.0798
eV/atom
Formation energy
-0.0915
eV/atom
Corrected total energy
-17.9227
eV
Raw total energy
-17.9227
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.8374
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B3C5_95_spg8

Decomposition

LiMg2Zn3 Li3Zn4 Li7Mg8Zn9

Computed at

2023-06-23 01:14:59.955238

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: agm005684095).

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 agm005684095
data_agm005684095
_cell_length_a     5.15838
_cell_length_b     6.65555
_cell_length_c     6.65570
_cell_angle_alpha  113.39693
_cell_angle_beta   79.08278
_cell_angle_gamma  79.08968
_cell_volume       196.85071
_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 0.40436 0.88155 0.12346 1.00000
  Li2 Li 0.86804 0.08130 0.08130 1.00000
  Li3 Li 0.40435 0.12346 0.88156 1.00000
  Mg1 Mg 0.01789 0.57672 0.02742 1.00000
  Mg2 Mg 0.01789 0.02742 0.57672 1.00000
  Mg3 Mg 0.90119 0.53446 0.53445 1.00000
  Zn1 Zn 0.43314 0.49601 0.26186 1.00000
  Zn2 Zn 0.43314 0.26186 0.49601 1.00000
  Zn3 Zn 0.60340 0.43855 0.85853 1.00000
  Zn4 Zn 0.31317 0.72014 0.72014 1.00000
  Zn5 Zn 0.60342 0.85853 0.43855 1.00000
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