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CaICl6

Alexandria ALEX

Alex-ID: agm003768720 · Space group: P-1 (#2)

Basic Information

Formula
CaICl6
Alex-ID
agm003768720
Elements
3
Sites
8
Space group
P-1 (#2)
Crystal system
triclinic
Volume
244.91
ų
Cell a
6.5927
Å
Cell b
7.0797
Å
Cell c
7.1899
Å
α angle
65.15
°
β angle
62.33
°
γ angle
57.88
°

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
0.1594
eV/atom
Formation energy
-1.2754
eV/atom
Corrected total energy
-21.2783
eV
Raw total energy
-21.2783
eV

Electronic Structure

Indirect band gap
0.0422
eV
Direct band gap
0.4576
eV
DOS at Fermi level
1.9835
Total magnetisation
0.9853
μB

Additional Information

Prototype ID

ABC6_206_spg148

Decomposition

CaCl4 ICl3 CaCl2

Computed at

2022-04-19 23:26:20.797035

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: agm003768720).

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 agm003768720
data_agm003768720
_cell_length_a     6.59267
_cell_length_b     7.07967
_cell_length_c     7.18987
_cell_angle_alpha  65.15181
_cell_angle_beta   62.33329
_cell_angle_gamma  57.88233
_cell_volume       244.91092
_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 0.50000 0.50000 0.50000 1.00000
  I1 I 0.00000 0.00000 0.00000 1.00000
  Cl1 Cl 0.08769 0.42957 0.73768 1.00000
  Cl2 Cl 0.76564 0.07491 0.76534 1.00000
  Cl3 Cl 0.58671 0.22402 0.24720 1.00000
  Cl4 Cl 0.23436 0.92509 0.23466 1.00000
  Cl5 Cl 0.91231 0.57043 0.26232 1.00000
  Cl6 Cl 0.41329 0.77598 0.75280 1.00000
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