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Li5Ca2Al2Ga

Alexandria ALEX

Alex-ID: agm005140799 · Space group: P4/mbm (#127)

Alexandria Database API

Basic Information

Formula
Li5Ca2Al2Ga
Alex-ID
agm005140799
Elements
4
Sites
20
Space group
P4/mbm (#127)
Crystal system
tetragonal
Volume
444.85
ų
Cell a
3.8294
Å
Cell b
10.7782
Å
Cell c
10.7782
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li5Ca2Al2Ga
Li
10.00 · 50.0%
Ca
4.00 · 20.0%
Al
4.00 · 20.0%
Ga
2.00 · 10.0%

Energy & Stability

Energy above hull
0.1612
eV/atom
Formation energy
-0.0447
eV/atom
Corrected total energy
-49.0806
eV
Raw total energy
-49.0806
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
10.8631
Total magnetisation
0.0005
μB

Additional Information

Prototype ID

AB2C2D5_50_spg127

Decomposition

Li8Al3Ga LiCa2Ga LiCa2Al3 Li

Computed at

2022-07-14 21:46:03.661008

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: agm005140799).

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 agm005140799
data_agm005140799
_cell_length_a     3.82937
_cell_length_b     10.77818
_cell_length_c     10.77818
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       444.85482
_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 0.19128 0.05780 1.00000
  Li2 Li 0.50000 0.80872 0.94220 1.00000
  Li3 Li 0.50000 0.05780 0.80872 1.00000
  Li4 Li 0.50000 0.69128 0.44220 1.00000
  Li5 Li 0.50000 0.94220 0.19128 1.00000
  Li6 Li 0.50000 0.30872 0.55780 1.00000
  Li7 Li 0.50000 0.55780 0.69128 1.00000
  Li8 Li 0.50000 0.44220 0.30872 1.00000
  Li9 Li 0.50000 0.50000 0.00000 1.00000
  Li10 Li 0.50000 0.00000 0.50000 1.00000
  Ca1 Ca 0.00000 0.67548 0.17548 1.00000
  Ca2 Ca 0.00000 0.32452 0.82452 1.00000
  Ca3 Ca 0.00000 0.17548 0.32452 1.00000
  Ca4 Ca 0.00000 0.82452 0.67548 1.00000
  Al1 Al 0.00000 0.12093 0.62093 1.00000
  Al2 Al 0.00000 0.87907 0.37907 1.00000
  Al3 Al 0.00000 0.62093 0.87907 1.00000
  Al4 Al 0.00000 0.37907 0.12093 1.00000
  Ga1 Ga 0.00000 0.00000 0.00000 1.00000
  Ga2 Ga 0.00000 0.50000 0.50000 1.00000
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