Navigation

HEAS Data Platform · Materials Science Database

CsCaAlCl6

Alexandria ALEX

Alex-ID: agm005100400 · Space group: P312 (#149)

Basic Information

Formula
CsCaAlCl6
Alex-ID
agm005100400
Elements
4
Sites
9
Space group
P312 (#149)
Crystal system
trigonal
Volume
305.09
ų
Cell a
6.7830
Å
Cell b
6.7831
Å
Cell c
7.6569
Å
α angle
90.00
°
β angle
90.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsCaAlCl6
Cs
1.00 · 11.1%
Ca
1.00 · 11.1%
Al
1.00 · 11.1%
Cl
6.00 · 66.7%

Energy & Stability

Energy above hull
0.0710
eV/atom
Formation energy
-2.3317
eV/atom
Corrected total energy
-35.1120
eV
Raw total energy
-35.1120
eV

Electronic Structure

Indirect band gap
4.7342
eV
Direct band gap
4.7895
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD6_14_spg149

Decomposition

CsAlCl4 CaCl2

Computed at

2022-08-10 15:37:06.605735

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: agm005100400).

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 agm005100400
data_agm005100400
_cell_length_a     6.78301
_cell_length_b     6.78310
_cell_length_c     7.65690
_cell_angle_alpha  90.00440
_cell_angle_beta   89.99992
_cell_angle_gamma  59.99784
_cell_volume       305.08762
_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 0.99997 0.00001 0.99999 1.00000
  Ca1 Ca 0.66667 0.66668 0.50001 1.00000
  Al1 Al 0.33328 0.33334 0.50002 1.00000
  Cl1 Cl 0.04321 0.35008 0.31952 1.00000
  Cl2 Cl 0.35004 0.04324 0.68044 1.00000
  Cl3 Cl 0.60668 0.35005 0.68047 1.00000
  Cl4 Cl 0.04324 0.60666 0.68044 1.00000
  Cl5 Cl 0.35001 0.60673 0.31951 1.00000
  Cl6 Cl 0.60665 0.04327 0.31951 1.00000
Get direct link