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Cs2NaLi

Alexandria ALEX

Alex-ID: agm005494687 · Space group: I-42d (#122)

Basic Information

Formula
Cs2NaLi
Alex-ID
agm005494687
Elements
3
Sites
8
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
538.50
ų
Cell a
9.0221
Å
Cell b
9.0221
Å
Cell c
9.0221
Å
α angle
102.84
°
β angle
102.84
°
γ angle
123.76
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs2NaLi
Cs
4.00 · 50.0%
Na
2.00 · 25.0%
Li
2.00 · 25.0%

Energy & Stability

Energy above hull
0.2064
eV/atom
Formation energy
0.2064
eV/atom
Corrected total energy
-8.2399
eV
Raw total energy
-8.2399
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0009
eV
DOS at Fermi level
6.1790
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_185_spg122

Decomposition

Cs Na Li

Computed at

2023-03-19 00:57:56.481756

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: agm005494687).

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 agm005494687
data_agm005494687
_cell_length_a     9.02215
_cell_length_b     9.02215
_cell_length_c     9.02215
_cell_angle_alpha  102.83647
_cell_angle_beta   102.83647
_cell_angle_gamma  123.75630
_cell_volume       538.50133
_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 0.62500 0.13994 0.01494 1.00000
  Cs2 Cs 0.12500 0.61006 0.98506 1.00000
  Cs3 Cs 0.86006 0.87500 0.48506 1.00000
  Cs4 Cs 0.38994 0.37500 0.51494 1.00000
  Na1 Na 0.00000 0.00000 0.00000 1.00000
  Na2 Na 0.25000 0.75000 0.50000 1.00000
  Li1 Li 0.50000 0.50000 0.00000 1.00000
  Li2 Li 0.75000 0.25000 0.50000 1.00000
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