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LiCaGa2Ag5

Alexandria ALEX

Alex-ID: agm005170949 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
LiCaGa2Ag5
Alex-ID
agm005170949
Elements
4
Sites
9
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
187.85
ų
Cell a
4.8111
Å
Cell b
4.8111
Å
Cell c
8.1155
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiCaGa2Ag5
Li
1.00 · 11.1%
Ca
1.00 · 11.1%
Ga
2.00 · 22.2%
Ag
5.00 · 55.6%

Energy & Stability

Energy above hull
0.1596
eV/atom
Formation energy
-0.0820
eV/atom
Corrected total energy
-24.9684
eV
Raw total energy
-24.9684
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.5237
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D5_196_spg123

Decomposition

Ca4Ga7Ag5 LiGaAg2 Ca2Ag7 Ag

Computed at

2023-01-08 08:59:56.983582

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: agm005170949).

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 agm005170949
data_agm005170949
_cell_length_a     4.81113
_cell_length_b     4.81113
_cell_length_c     8.11552
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       187.84948
_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 0.00000 0.00000 1.00000
  Ca1 Ca 0.00000 0.00000 0.50000 1.00000
  Ga1 Ga 0.50000 0.50000 0.15118 1.00000
  Ga2 Ga 0.50000 0.50000 0.84882 1.00000
  Ag1 Ag 0.00000 0.50000 0.26582 1.00000
  Ag2 Ag 0.50000 0.00000 0.26582 1.00000
  Ag3 Ag 0.00000 0.50000 0.73418 1.00000
  Ag4 Ag 0.50000 0.00000 0.73418 1.00000
  Ag5 Ag 0.50000 0.50000 0.50000 1.00000
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