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Li(GaAg)2

Alexandria ALEX

Alex-ID: agm003388397 · Space group: Cmc2_1 (#36)

Basic Information

Formula
Li(GaAg)2
Alex-ID
agm003388397
Elements
3
Sites
10
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
170.37
ų
Cell a
4.3417
Å
Cell b
5.7723
Å
Cell c
7.1363
Å
α angle
90.00
°
β angle
107.71
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li(GaAg)2
Li
2.00 · 20.0%
Ga
4.00 · 40.0%
Ag
4.00 · 40.0%

Energy & Stability

Energy above hull
0.0404
eV/atom
Formation energy
-0.1438
eV/atom
Corrected total energy
-28.7876
eV
Raw total energy
-28.7876
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.3915
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_1867_spg36

Decomposition

Li2Ga7 Ga4Ag3 LiGaAg2

Computed at

2022-03-14 15:52:00.695818

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: agm003388397).

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 agm003388397
data_agm003388397
_cell_length_a     4.34166
_cell_length_b     5.77226
_cell_length_c     7.13633
_cell_angle_alpha  90.00000
_cell_angle_beta   107.70968
_cell_angle_gamma  90.00000
_cell_volume       170.36930
_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 0.39606 0.07511 0.79211 1.00000
  Li2 Li 0.60394 0.57511 0.20789 1.00000
  Ga1 Ga 0.99067 0.80336 0.98133 1.00000
  Ga2 Ga 0.81656 0.33504 0.63311 1.00000
  Ga3 Ga 0.18344 0.83504 0.36689 1.00000
  Ga4 Ga 0.00933 0.30336 0.01867 1.00000
  Ag1 Ag 0.39711 0.57902 0.79421 1.00000
  Ag2 Ag 0.79438 0.84183 0.58876 1.00000
  Ag3 Ag 0.20562 0.34183 0.41124 1.00000
  Ag4 Ag 0.60289 0.07902 0.20579 1.00000
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