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Li2Al4Ag5

Alexandria ALEX

Alex-ID: agm003364697 · Space group: Immm (#71)

Basic Information

Formula
Li2Al4Ag5
Alex-ID
agm003364697
Elements
3
Sites
11
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
199.80
ų
Cell a
5.4544
Å
Cell b
6.6477
Å
Cell c
6.6443
Å
α angle
76.72
°
β angle
65.77
°
γ angle
65.78
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li2Al4Ag5
Li
2.00 · 18.2%
Al
4.00 · 36.4%
Ag
5.00 · 45.5%

Energy & Stability

Energy above hull
0.1042
eV/atom
Formation energy
-0.0850
eV/atom
Corrected total energy
-34.0011
eV
Raw total energy
-34.0011
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.1262
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B4C5_152_spg71

Decomposition

Al2Ag LiAlAg2

Computed at

2022-02-05 07:28:28.429681

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: agm003364697).

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 agm003364697
data_agm003364697
_cell_length_a     5.45440
_cell_length_b     6.64775
_cell_length_c     6.64427
_cell_angle_alpha  76.71694
_cell_angle_beta   65.76634
_cell_angle_gamma  65.77984
_cell_volume       199.80347
_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 0.30571 0.69449 0.69410 1.00000
  Li2 Li 0.69429 0.30551 0.30590 1.00000
  Al1 Al 0.24178 0.08580 0.43063 1.00000
  Al2 Al 0.75822 0.91420 0.56937 1.00000
  Al3 Al 0.75825 0.56899 0.91451 1.00000
  Al4 Al 0.24175 0.43101 0.08549 1.00000
  Ag1 Ag 0.24901 0.18188 0.81816 1.00000
  Ag2 Ag 0.75099 0.81812 0.18184 1.00000
  Ag3 Ag 0.00000 0.50000 0.50000 1.00000
  Ag4 Ag 0.75095 0.18188 0.81816 1.00000
  Ag5 Ag 0.24905 0.81812 0.18184 1.00000
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