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Cs2LiCa

Alexandria ALEX

Alex-ID: agm005498709 · Space group: I-42d (#122)

Basic Information

Formula
Cs2LiCa
Alex-ID
agm005498709
Elements
3
Sites
8
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
528.98
ų
Cell a
9.1039
Å
Cell b
9.1039
Å
Cell c
9.1039
Å
α angle
100.66
°
β angle
100.66
°
γ angle
129.05
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs2LiCa
Cs
4.00 · 50.0%
Li
2.00 · 25.0%
Ca
2.00 · 25.0%

Energy & Stability

Energy above hull
0.3545
eV/atom
Formation energy
0.3499
eV/atom
Corrected total energy
-8.4580
eV
Raw total energy
-8.4580
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.1261
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

ABC2_185_spg122

Decomposition

Li2Ca Cs Ca

Computed at

2023-03-21 02:36:10.561827

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: agm005498709).

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 agm005498709
data_agm005498709
_cell_length_a     9.10387
_cell_length_b     9.10387
_cell_length_c     9.10387
_cell_angle_alpha  100.65977
_cell_angle_beta   100.65977
_cell_angle_gamma  129.05358
_cell_volume       528.97650
_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 0.82218 0.37500 0.94718 1.00000
  Cs2 Cs 0.42782 0.87500 0.05282 1.00000
  Cs3 Cs 0.12500 0.17782 0.55282 1.00000
  Cs4 Cs 0.62500 0.57218 0.44718 1.00000
  Li1 Li 0.50000 0.50000 0.00000 1.00000
  Li2 Li 0.75000 0.25000 0.50000 1.00000
  Ca1 Ca 0.00000 0.00000 0.00000 1.00000
  Ca2 Ca 0.25000 0.75000 0.50000 1.00000
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