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Li2Al(Zn2Ag)2

Alexandria ALEX

Alex-ID: agm004568136 · Space group: I4/mmm (#139)

Basic Information

Formula
Li2Al(Zn2Ag)2
Alex-ID
agm004568136
Elements
4
Sites
9
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
156.25
ų
Cell a
6.0669
Å
Cell b
6.0669
Å
Cell c
6.0669
Å
α angle
88.83
°
β angle
120.68
°
γ angle
120.68
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li2Al(Zn2Ag)2
Li
2.00 · 22.2%
Al
1.00 · 11.1%
Zn
4.00 · 44.4%
Ag
2.00 · 22.2%

Energy & Stability

Energy above hull
0.3060
eV/atom
Formation energy
0.1261
eV/atom
Corrected total energy
-17.2540
eV
Raw total energy
-17.2540
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.6954
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D4_166_spg139

Decomposition

Zn5Ag Al3Zn4 LiZn3 LiAlAg2

Computed at

2022-06-19 15:26:55.517055

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: agm004568136).

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 agm004568136
data_agm004568136
_cell_length_a     6.06694
_cell_length_b     6.06694
_cell_length_c     6.06694
_cell_angle_alpha  88.83118
_cell_angle_beta   120.67710
_cell_angle_gamma  120.67710
_cell_volume       156.25295
_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 1.00000 0.71421 0.71421 1.00000
  Li2 Li 0.00000 0.28579 0.28579 1.00000
  Al1 Al 0.00000 0.00000 0.00000 1.00000
  Zn1 Zn 0.00000 0.71576 0.28424 1.00000
  Zn2 Zn 0.43152 0.71576 0.71576 1.00000
  Zn3 Zn 0.00000 0.28424 0.71576 1.00000
  Zn4 Zn 0.56848 0.28424 0.28424 1.00000
  Ag1 Ag 0.50000 0.75000 0.25000 1.00000
  Ag2 Ag 0.50000 0.25000 0.75000 1.00000
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