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Li17Ca2Ga3

Alexandria ALEX

Alex-ID: agm005572902 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
Li17Ca2Ga3
Alex-ID
agm005572902
Elements
3
Sites
22
Space group
R-3m (#166)
Crystal system
trigonal
Volume
476.38
ų
Cell a
7.8466
Å
Cell b
7.8466
Å
Cell c
7.8466
Å
α angle
84.30
°
β angle
84.30
°
γ angle
84.30
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li17Ca2Ga3
Li
17.00 · 77.3%
Ca
2.00 · 9.1%
Ga
3.00 · 13.6%

Energy & Stability

Energy above hull
0.1055
eV/atom
Formation energy
-0.0257
eV/atom
Corrected total energy
-46.1928
eV
Raw total energy
-46.1928
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.0407
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C17_5_spg166

Decomposition

Li4Ga LiCa2Ga Li

Computed at

2023-06-03 17:15:32.886518

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: agm005572902).

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 agm005572902
data_agm005572902
_cell_length_a     7.84660
_cell_length_b     7.84660
_cell_length_c     7.84660
_cell_angle_alpha  84.29773
_cell_angle_beta   84.29772
_cell_angle_gamma  84.29772
_cell_volume       476.38092
_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 0.50000 0.00000 0.00000 1.00000
  Li2 Li 0.00000 0.00000 0.50000 1.00000
  Li3 Li 0.00000 0.50000 0.00000 1.00000
  Li4 Li 1.00000 0.73835 0.26165 1.00000
  Li5 Li 0.73835 0.26165 0.00000 1.00000
  Li6 Li 0.26165 1.00000 0.73835 1.00000
  Li7 Li 0.26165 0.73835 1.00000 1.00000
  Li8 Li 0.73835 0.00000 0.26165 1.00000
  Li9 Li 0.00000 0.26165 0.73835 1.00000
  Li10 Li 0.19486 0.66479 0.66479 1.00000
  Li11 Li 0.66479 0.66479 0.19486 1.00000
  Li12 Li 0.66479 0.19486 0.66479 1.00000
  Li13 Li 0.80514 0.33521 0.33521 1.00000
  Li14 Li 0.33521 0.33521 0.80514 1.00000
  Li15 Li 0.33521 0.80514 0.33521 1.00000
  Li16 Li 0.09646 0.09646 0.09646 1.00000
  Li17 Li 0.90354 0.90354 0.90354 1.00000
  Ca1 Ca 0.32874 0.32874 0.32874 1.00000
  Ca2 Ca 0.67126 0.67126 0.67126 1.00000
  Ga1 Ga 0.00000 0.50000 0.50000 1.00000
  Ga2 Ga 0.50000 0.50000 0.00000 1.00000
  Ga3 Ga 0.50000 0.00000 0.50000 1.00000
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