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CsLiCa2

Alexandria ALEX

Alex-ID: agm002845552 · Space group: I4_1/amd (#141)

Basic Information

Formula
CsLiCa2
Alex-ID
agm002845552
Elements
3
Sites
8
Space group
I4_1/amd (#141)
Crystal system
tetragonal
Volume
548.67
ų
Cell a
7.7682
Å
Cell b
7.7682
Å
Cell c
10.6227
Å
α angle
68.55
°
β angle
68.55
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsLiCa2
Cs
2.00 · 25.0%
Ca
4.00 · 50.0%
Li
2.00 · 25.0%

Energy & Stability

Energy above hull
0.5208
eV/atom
Formation energy
0.5163
eV/atom
Corrected total energy
-9.4184
eV
Raw total energy
-9.4184
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0155
eV
DOS at Fermi level
8.2541
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_1068_spg122

Decomposition

Li2Ca Cs Ca

Computed at

2016-10-28 16:48:35

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: agm002845552).

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 agm002845552
data_agm002845552
_cell_length_a     7.76822
_cell_length_b     7.76822
_cell_length_c     10.62271
_cell_angle_alpha  68.55292
_cell_angle_beta   68.55292
_cell_angle_gamma  90.00000
_cell_volume       548.67498
_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 0.00000 0.00000 0.00000 1.00000
  Cs2 Cs 0.75000 0.25000 0.50000 1.00000
  Ca1 Ca 0.37498 0.12500 0.25000 1.00000
  Ca2 Ca 0.37502 0.62500 0.25000 1.00000
  Ca3 Ca 0.37500 0.62502 0.75000 1.00000
  Ca4 Ca 0.87500 0.62498 0.75000 1.00000
  Li1 Li 0.50000 0.50000 0.00000 1.00000
  Li2 Li 0.25000 0.75000 0.50000 1.00000
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