Navigation

HEAS Data Platform · Materials Science Database

CsK3Sr4Cl12

Alexandria ALEX

Alex-ID: agm044306175 · Space group: Im-3 (#204)

Basic Information

Formula
CsK3Sr4Cl12
Alex-ID
agm044306175
Elements
4
Sites
20
Space group
Im-3 (#204)
Crystal system
cubic
Volume
690.71
ų
Cell a
9.6451
Å
Cell b
9.6451
Å
Cell c
9.6451
Å
α angle
109.47
°
β angle
109.47
°
γ angle
109.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsK3Sr4Cl12
Cs
1.00 · 5.0%
K
3.00 · 15.0%
Sr
4.00 · 20.0%
Cl
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0152
eV/atom
Formation energy
-2.6266
eV/atom
Corrected total energy
-78.4998
eV
Raw total energy
-78.4998
eV

Electronic Structure

Indirect band gap
5.2112
eV
Direct band gap
5.2255
eV
DOS at Fermi level
0.0000
Total magnetisation
-0.0002
μB

Additional Information

Prototype ID

AB3C4D12_101_spg211

Decomposition

K2SrCl4 CsSrCl3 SrCl2

Computed at

2024-12-20 23:43:36

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: agm044306175).

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 agm044306175
data_agm044306175
_cell_length_a     9.64508
_cell_length_b     9.64508
_cell_length_c     9.64508
_cell_angle_alpha  109.47122
_cell_angle_beta   109.47122
_cell_angle_gamma  109.47122
_cell_volume       690.71015
_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
  K1 K 0.50000 0.00000 0.50000 1.00000
  K2 K 0.50000 0.50000 0.00000 1.00000
  K3 K 0.00000 0.50000 0.50000 1.00000
  Sr1 Sr 0.50000 0.00000 0.00000 1.00000
  Sr2 Sr 0.00000 0.00000 0.50000 1.00000
  Sr3 Sr 0.00000 0.50000 0.00000 1.00000
  Sr4 Sr 0.50000 0.50000 0.50000 1.00000
  Cl1 Cl 0.80539 0.29523 0.10062 1.00000
  Cl2 Cl 0.19461 0.70477 0.89938 1.00000
  Cl3 Cl 0.80539 0.70477 0.51017 1.00000
  Cl4 Cl 0.29523 0.48983 0.19461 1.00000
  Cl5 Cl 0.48983 0.19461 0.29523 1.00000
  Cl6 Cl 0.10062 0.80539 0.29523 1.00000
  Cl7 Cl 0.70477 0.89938 0.19461 1.00000
  Cl8 Cl 0.51017 0.80539 0.70477 1.00000
  Cl9 Cl 0.19461 0.29523 0.48983 1.00000
  Cl10 Cl 0.70477 0.51017 0.80539 1.00000
  Cl11 Cl 0.89938 0.19461 0.70477 1.00000
  Cl12 Cl 0.29523 0.10062 0.80539 1.00000
Get direct link