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Li7GaAg2

Alexandria ALEX

Alex-ID: agm003512656 · Space group: Cmmm (#65)

Basic Information

Formula
Li7GaAg2
Alex-ID
agm003512656
Elements
3
Sites
10
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
219.26
ų
Cell a
4.4664
Å
Cell b
7.5464
Å
Cell c
7.5464
Å
α angle
120.46
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li7GaAg2
Li
7.00 · 70.0%
Ga
1.00 · 10.0%
Ag
2.00 · 20.0%

Energy & Stability

Energy above hull
0.2740
eV/atom
Formation energy
0.0697
eV/atom
Corrected total energy
-21.4313
eV
Raw total energy
-21.4313
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0110
eV
DOS at Fermi level
4.1235
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C7_226_spg65

Decomposition

Li8Ag5 Li3Ag Li2Ga

Computed at

2022-03-13 04:35:29.232240

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: agm003512656).

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 agm003512656
data_agm003512656
_cell_length_a     4.46641
_cell_length_b     7.54642
_cell_length_c     7.54643
_cell_angle_alpha  120.45751
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       219.25547
_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 0.78840 0.21160 1.00000
  Li2 Li 0.00000 0.21160 0.78840 1.00000
  Li3 Li 0.50000 0.06418 0.28494 1.00000
  Li4 Li 0.50000 0.93582 0.71506 1.00000
  Li5 Li 0.50000 0.28494 0.06418 1.00000
  Li6 Li 0.50000 0.71506 0.93582 1.00000
  Li7 Li 0.50000 0.50000 0.50000 1.00000
  Ga1 Ga 0.00000 0.00000 0.00000 1.00000
  Ag1 Ag 0.50000 0.69851 0.30149 1.00000
  Ag2 Ag 0.50000 0.30149 0.69851 1.00000
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