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CaICl6

Alexandria ALEX

Alex-ID: agm005793034 · Space group: C2/m (#12)

Basic Information

Formula
CaICl6
Alex-ID
agm005793034
Elements
3
Sites
8
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
270.61
ų
Cell a
6.9259
Å
Cell b
6.8821
Å
Cell c
6.8821
Å
α angle
119.51
°
β angle
99.24
°
γ angle
99.24
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaICl6
Ca
1.00 · 12.5%
I
1.00 · 12.5%
Cl
6.00 · 75.0%

Energy & Stability

Energy above hull
0.1537
eV/atom
Formation energy
-1.2811
eV/atom
Corrected total energy
-21.3239
eV
Raw total energy
-21.3239
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1987
eV
DOS at Fermi level
3.8059
Total magnetisation
0.4640
μB

Additional Information

Prototype ID

ABC6_23_spg12

Decomposition

CaCl4 ICl3 CaCl2

Computed at

2023-07-24 17:40:53.394911

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: agm005793034).

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 agm005793034
data_agm005793034
_cell_length_a     6.92586
_cell_length_b     6.88214
_cell_length_c     6.88214
_cell_angle_alpha  119.50842
_cell_angle_beta   99.23510
_cell_angle_gamma  99.23510
_cell_volume       270.60649
_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
  Ca1 Ca 0.00000 0.00000 0.00000 1.00000
  I1 I 0.50000 0.50000 0.50000 1.00000
  Cl1 Cl 0.72182 0.57038 0.86785 1.00000
  Cl2 Cl 0.72182 0.86785 0.57038 1.00000
  Cl3 Cl 0.27818 0.13215 0.42962 1.00000
  Cl4 Cl 0.27818 0.42962 0.13215 1.00000
  Cl5 Cl 0.76859 0.23367 0.23367 1.00000
  Cl6 Cl 0.23141 0.76633 0.76633 1.00000
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