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Li4CuAg2

Alexandria ALEX

Alex-ID: agm005998084 · Space group: Cmmm (#65)

Alexandria Database API

Basic Information

Formula
Li4CuAg2
Alex-ID
agm005998084
Elements
3
Sites
7
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
120.71
ų
Cell a
4.1938
Å
Cell b
5.4306
Å
Cell c
5.4306
Å
α angle
102.58
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li4CuAg2
Li
4.00 · 57.1%
Cu
1.00 · 14.3%
Ag
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0787
eV/atom
Formation energy
-0.0756
eV/atom
Corrected total energy
-18.0467
eV
Raw total energy
-18.0467
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.7341
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_1729_spg10

Decomposition

Li8Ag5 LiCu2 Li3Ag

Computed at

2023-10-13 17:59:33

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: agm005998084).

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 agm005998084
data_agm005998084
_cell_length_a     4.19380
_cell_length_b     5.43061
_cell_length_c     5.43061
_cell_angle_alpha  102.58154
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       120.71173
_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 0.79915 0.79915 1.00000
  Li2 Li 0.00000 0.20085 0.20085 1.00000
  Li3 Li 0.50000 0.00000 0.50000 1.00000
  Li4 Li 0.50000 0.50000 0.00000 1.00000
  Cu1 Cu 0.50000 0.50000 0.50000 1.00000
  Ag1 Ag 0.00000 0.70398 0.29602 1.00000
  Ag2 Ag 0.00000 0.29602 0.70398 1.00000
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