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Li5Mg2AlAg2

Alexandria ALEX

Alex-ID: agm005139731 · Space group: P4/mbm (#127)

Basic Information

Formula
Li5Mg2AlAg2
Alex-ID
agm005139731
Elements
4
Sites
20
Space group
P4/mbm (#127)
Crystal system
tetragonal
Volume
370.89
ų
Cell a
4.3410
Å
Cell b
9.2434
Å
Cell c
9.2434
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li5Mg2AlAg2
Li
10.00 · 50.0%
Mg
4.00 · 20.0%
Al
2.00 · 10.0%
Ag
4.00 · 20.0%

Energy & Stability

Energy above hull
0.0943
eV/atom
Formation energy
-0.0954
eV/atom
Corrected total energy
-46.3198
eV
Raw total energy
-46.3198
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0313
eV
DOS at Fermi level
6.6646
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D5_50_spg127

Decomposition

LiMg2Ag Li2AlAg Li3Ag Li2Al

Computed at

2022-07-14 21:51:35.374784

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: agm005139731).

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 agm005139731
data_agm005139731
_cell_length_a     4.34097
_cell_length_b     9.24340
_cell_length_c     9.24340
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       370.89458
_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 0.19628 0.06903 1.00000
  Li2 Li 0.50000 0.80372 0.93097 1.00000
  Li3 Li 0.50000 0.06903 0.80372 1.00000
  Li4 Li 0.50000 0.69628 0.43097 1.00000
  Li5 Li 0.50000 0.93097 0.19628 1.00000
  Li6 Li 0.50000 0.30372 0.56903 1.00000
  Li7 Li 0.50000 0.56903 0.69628 1.00000
  Li8 Li 0.50000 0.43097 0.30372 1.00000
  Li9 Li 0.50000 0.50000 0.00000 1.00000
  Li10 Li 0.50000 0.00000 0.50000 1.00000
  Mg1 Mg 0.00000 0.67766 0.17766 1.00000
  Mg2 Mg 0.00000 0.32234 0.82234 1.00000
  Mg3 Mg 0.00000 0.17766 0.32234 1.00000
  Mg4 Mg 0.00000 0.82234 0.67766 1.00000
  Al1 Al 0.00000 0.00000 0.00000 1.00000
  Al2 Al 0.00000 0.50000 0.50000 1.00000
  Ag1 Ag 0.00000 0.11752 0.61752 1.00000
  Ag2 Ag 0.00000 0.88248 0.38248 1.00000
  Ag3 Ag 0.00000 0.61752 0.88248 1.00000
  Ag4 Ag 0.00000 0.38248 0.11752 1.00000
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