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LiCa2Ga5

Alexandria ALEX

Alex-ID: agm005992952 · Space group: Cmcm (#63)

Basic Information

Formula
LiCa2Ga5
Alex-ID
agm005992952
Elements
3
Sites
16
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
338.89
ų
Cell a
4.3035
Å
Cell b
8.7088
Å
Cell c
9.3316
Å
α angle
90.00
°
β angle
90.00
°
γ angle
104.30
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiCa2Ga5
Li
2.00 · 12.5%
Ca
4.00 · 25.0%
Ga
10.00 · 62.5%

Energy & Stability

Energy above hull
0.1029
eV/atom
Formation energy
-0.3689
eV/atom
Corrected total energy
-48.0321
eV
Raw total energy
-48.0321
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0231
eV
DOS at Fermi level
4.5952
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C5_146_spg63

Decomposition

Li2(CaGa3)3 Li5Ga4 CaGa2

Computed at

2023-08-28 09:32:20

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: agm005992952).

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 agm005992952
data_agm005992952
_cell_length_a     4.30348
_cell_length_b     8.70880
_cell_length_c     9.33161
_cell_angle_alpha  90.00001
_cell_angle_beta   90.00000
_cell_angle_gamma  104.30457
_cell_volume       338.88841
_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 0.44692 0.89384 0.75000 1.00000
  Li2 Li 0.55308 0.10616 0.25000 1.00000
  Ca1 Ca 0.79846 0.59691 0.75000 1.00000
  Ca2 Ca 0.20154 0.40309 0.25000 1.00000
  Ca3 Ca 0.00000 0.00000 0.00000 1.00000
  Ca4 Ca 0.00000 0.00000 0.50000 1.00000
  Ga1 Ga 0.19435 0.38870 0.89409 1.00000
  Ga2 Ga 0.80565 0.61130 0.10591 1.00000
  Ga3 Ga 0.19435 0.38870 0.60591 1.00000
  Ga4 Ga 0.80565 0.61130 0.39409 1.00000
  Ga5 Ga 0.35708 0.71417 0.97447 1.00000
  Ga6 Ga 0.64292 0.28583 0.02553 1.00000
  Ga7 Ga 0.35708 0.71417 0.52553 1.00000
  Ga8 Ga 0.64292 0.28583 0.47447 1.00000
  Ga9 Ga 0.59734 0.19467 0.75000 1.00000
  Ga10 Ga 0.40266 0.80533 0.25000 1.00000
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