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Li(MgZn4)2

Alexandria ALEX

Alex-ID: agm005990738 · Space group: C2/m (#12)

Basic Information

Formula
Li(MgZn4)2
Alex-ID
agm005990738
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
176.23
ų
Cell a
4.2242
Å
Cell b
6.4663
Å
Cell c
7.9707
Å
α angle
121.69
°
β angle
104.98
°
γ angle
90.44
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li(MgZn4)2
Li
1.00 · 9.1%
Mg
2.00 · 18.2%
Zn
8.00 · 72.7%

Energy & Stability

Energy above hull
0.0625
eV/atom
Formation energy
-0.0645
eV/atom
Corrected total energy
-16.0388
eV
Raw total energy
-16.0388
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.8507
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C8_278_spg12

Decomposition

LiMg3Zn8 LiZn3 Zn

Computed at

2023-10-20 17:40:22

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: agm005990738).

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 agm005990738
data_agm005990738
_cell_length_a     4.22420
_cell_length_b     6.46627
_cell_length_c     7.97072
_cell_angle_alpha  121.68568
_cell_angle_beta   104.97821
_cell_angle_gamma  90.43681
_cell_volume       176.22820
_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 0.50000 1.00000 1.00000 1.00000
  Mg1 Mg 0.22197 0.79999 0.44583 1.00000
  Mg2 Mg 0.77803 0.20001 0.55417 1.00000
  Zn1 Zn 0.58654 0.72345 0.17340 1.00000
  Zn2 Zn 0.33239 0.54991 0.65783 1.00000
  Zn3 Zn 0.13590 0.12884 0.27512 1.00000
  Zn4 Zn 0.02727 0.33268 0.05528 1.00000
  Zn5 Zn 0.86410 0.87115 0.72488 1.00000
  Zn6 Zn 0.66761 0.45008 0.34217 1.00000
  Zn7 Zn 0.41346 0.27655 0.82660 1.00000
  Zn8 Zn 0.97273 0.66732 0.94472 1.00000
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