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Li3Mg4Zn

Alexandria ALEX

Alex-ID: agm050749700 · Space group: R-3m (#166)

Basic Information

Formula
Li3Mg4Zn
Alex-ID
agm050749700
Elements
3
Sites
8
Space group
R-3m (#166)
Crystal system
trigonal
Volume
152.74
ų
Cell a
8.2753
Å
Cell b
8.2753
Å
Cell c
8.2753
Å
α angle
33.38
°
β angle
33.38
°
γ angle
33.38
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li3Mg4Zn
Li
3.00 · 37.5%
Mg
4.00 · 50.0%
Zn
1.00 · 12.5%

Energy & Stability

Energy above hull
0.0152
eV/atom
Formation energy
-0.0868
eV/atom
Corrected total energy
-14.0923
eV
Raw total energy
-14.0923
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.6389
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4_88_spg166

Decomposition

Li2Mg2Zn LiMg2Zn Li3Mg5

Computed at

2025-03-05 05:39:36

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: agm050749700).

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 agm050749700
data_agm050749700
_cell_length_a     8.27535
_cell_length_b     8.27535
_cell_length_c     8.27535
_cell_angle_alpha  33.37758
_cell_angle_beta   33.37758
_cell_angle_gamma  33.37758
_cell_volume       152.73617
_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 0.74996 0.74996 0.74996 1.00000
  Li2 Li 0.25004 0.25004 0.25004 1.00000
  Li3 Li 0.50000 0.50000 0.50000 1.00000
  Mg1 Mg 0.12379 0.12379 0.12379 1.00000
  Mg2 Mg 0.62611 0.62611 0.62611 1.00000
  Mg3 Mg 0.87621 0.87621 0.87621 1.00000
  Mg4 Mg 0.37389 0.37389 0.37389 1.00000
  Zn1 Zn 0.00000 0.00000 0.00000 1.00000
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