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Ca2CdCl6

Alexandria ALEX

Alex-ID: agm014150722 · Space group: Pnnm (#58)

Alexandria Database API

Basic Information

Formula
Ca2CdCl6
Alex-ID
agm014150722
Elements
3
Sites
18
Space group
Pnnm (#58)
Crystal system
orthorhombic
Volume
519.73
ų
Cell a
6.4514
Å
Cell b
6.9177
Å
Cell c
11.6456
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca2CdCl6
Ca
4.00 · 22.2%
Cd
2.00 · 11.1%
Cl
12.00 · 66.7%

Energy & Stability

Energy above hull
0.0099
eV/atom
Formation energy
-2.3454
eV/atom
Corrected total energy
-67.1193
eV
Raw total energy
-67.1193
eV

Electronic Structure

Indirect band gap
4.2995
eV
Direct band gap
4.2995
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_644_spg14

Decomposition

CdCl2 CaCl2

Computed at

2025-01-22 09:07:00

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: agm014150722).

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 agm014150722
data_agm014150722
_cell_length_a     6.45135
_cell_length_b     6.91767
_cell_length_c     11.64564
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       519.72511
_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 0.00000 0.81830 1.00000
  Ca2 Ca 0.00000 0.50000 0.68170 1.00000
  Ca3 Ca 0.00000 0.50000 0.31830 1.00000
  Ca4 Ca 0.50000 0.00000 0.18170 1.00000
  Cd1 Cd 0.50000 0.50000 0.00000 1.00000
  Cd2 Cd 0.00000 0.00000 0.50000 1.00000
  Cl1 Cl 0.76386 0.16868 0.33712 1.00000
  Cl2 Cl 0.76386 0.16868 0.66288 1.00000
  Cl3 Cl 0.71145 0.17657 0.00000 1.00000
  Cl4 Cl 0.21145 0.32343 0.50000 1.00000
  Cl5 Cl 0.26386 0.33132 0.83712 1.00000
  Cl6 Cl 0.26386 0.33132 0.16288 1.00000
  Cl7 Cl 0.23614 0.83132 0.66288 1.00000
  Cl8 Cl 0.23614 0.83132 0.33712 1.00000
  Cl9 Cl 0.28855 0.82343 0.00000 1.00000
  Cl10 Cl 0.78855 0.67657 0.50000 1.00000
  Cl11 Cl 0.73614 0.66868 0.16288 1.00000
  Cl12 Cl 0.73614 0.66868 0.83712 1.00000
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