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Li11Mg4

Alexandria ALEX

Alex-ID: agm005536638 · Space group: P4_2/mnm (#136)

Alexandria Database API

Basic Information

Formula
Li11Mg4
Alex-ID
agm005536638
Elements
2
Sites
30
Space group
P4_2/mnm (#136)
Crystal system
tetragonal
Volume
612.18
ų
Cell a
5.4197
Å
Cell b
10.6280
Å
Cell c
10.6280
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li11Mg4
Li
22.00 · 73.3%
Mg
8.00 · 26.7%

Energy & Stability

Energy above hull
0.0372
eV/atom
Formation energy
-0.0012
eV/atom
Corrected total energy
-54.8971
eV
Raw total energy
-54.8971
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
15.0969
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A4B11_0_spg136

Decomposition

Li3Mg Li3Mg2

Computed at

2023-05-28 06:18:41.489939

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: agm005536638).

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 agm005536638
data_agm005536638
_cell_length_a     5.41970
_cell_length_b     10.62799
_cell_length_c     10.62799
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       612.17840
_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 0.00000 0.00000 0.00000 1.00000
  Li2 Li 0.50000 0.50000 0.50000 1.00000
  Li3 Li 0.00000 0.40394 0.59606 1.00000
  Li4 Li 0.00000 0.59606 0.40394 1.00000
  Li5 Li 0.50000 0.90394 0.90394 1.00000
  Li6 Li 0.50000 0.09606 0.09606 1.00000
  Li7 Li 0.00000 0.06089 0.25885 1.00000
  Li8 Li 0.00000 0.93911 0.74115 1.00000
  Li9 Li 0.50000 0.24115 0.56089 1.00000
  Li10 Li 0.50000 0.75885 0.43911 1.00000
  Li11 Li 0.50000 0.43911 0.75885 1.00000
  Li12 Li 0.50000 0.56089 0.24115 1.00000
  Li13 Li 0.00000 0.25885 0.06089 1.00000
  Li14 Li 0.00000 0.74115 0.93911 1.00000
  Li15 Li 0.24825 0.31239 0.31239 1.00000
  Li16 Li 0.24825 0.68761 0.68761 1.00000
  Li17 Li 0.74825 0.18761 0.81239 1.00000
  Li18 Li 0.74825 0.81239 0.18761 1.00000
  Li19 Li 0.25175 0.18761 0.81239 1.00000
  Li20 Li 0.25175 0.81239 0.18761 1.00000
  Li21 Li 0.75175 0.31239 0.31239 1.00000
  Li22 Li 0.75175 0.68761 0.68761 1.00000
  Mg1 Mg 0.00000 0.13719 0.53496 1.00000
  Mg2 Mg 0.00000 0.86281 0.46504 1.00000
  Mg3 Mg 0.50000 0.96504 0.63719 1.00000
  Mg4 Mg 0.50000 0.03496 0.36281 1.00000
  Mg5 Mg 0.50000 0.36281 0.03496 1.00000
  Mg6 Mg 0.50000 0.63719 0.96504 1.00000
  Mg7 Mg 0.00000 0.53496 0.13719 1.00000
  Mg8 Mg 0.00000 0.46504 0.86281 1.00000
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