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Cs2LiGa

Alexandria ALEX

Alex-ID: agm005498027 · Space group: I-42d (#122)

Basic Information

Formula
Cs2LiGa
Alex-ID
agm005498027
Elements
3
Sites
8
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
527.72
ų
Cell a
10.2972
Å
Cell b
10.2972
Å
Cell c
10.2972
Å
α angle
93.85
°
β angle
93.85
°
γ angle
149.97
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs2LiGa
Cs
4.00 · 50.0%
Li
2.00 · 25.0%
Ga
2.00 · 25.0%

Energy & Stability

Energy above hull
0.3258
eV/atom
Formation energy
0.1645
eV/atom
Corrected total energy
-11.9964
eV
Raw total energy
-11.9964
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0321
eV
DOS at Fermi level
8.0357
Total magnetisation
-0.0081
μB

Additional Information

Prototype ID

ABC2_317_spg122

Decomposition

Cs8Ga11 Li5Ga4 Cs

Computed at

2023-03-19 00:57:18.800166

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: agm005498027).

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 agm005498027
data_agm005498027
_cell_length_a     10.29719
_cell_length_b     10.29719
_cell_length_c     10.29719
_cell_angle_alpha  93.84782
_cell_angle_beta   93.84782
_cell_angle_gamma  149.97268
_cell_volume       527.71626
_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
  Cs1 Cs 0.07197 0.37500 0.19697 1.00000
  Cs2 Cs 0.17803 0.87500 0.80303 1.00000
  Cs3 Cs 0.12500 0.92803 0.30303 1.00000
  Cs4 Cs 0.62500 0.82197 0.69697 1.00000
  Li1 Li 0.50000 0.50000 0.00000 1.00000
  Li2 Li 0.75000 0.25000 0.50000 1.00000
  Ga1 Ga 0.00000 0.00000 0.00000 1.00000
  Ga2 Ga 0.25000 0.75000 0.50000 1.00000
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