Navigation

HEAS Data Platform · Materials Science Database

Na2Cd(ICl)2

Alexandria ALEX

Alex-ID: agm004545014 · Space group: C2/m (#12)

Basic Information

Formula
Na2Cd(ICl)2
Alex-ID
agm004545014
Elements
4
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
224.90
ų
Cell a
4.3617
Å
Cell b
8.6458
Å
Cell c
7.6498
Å
α angle
54.94
°
β angle
73.44
°
γ angle
75.39
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na2Cd(ICl)2
Na
2.00 · 28.6%
Cd
1.00 · 14.3%
I
2.00 · 28.6%
Cl
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0754
eV/atom
Formation energy
-1.3796
eV/atom
Corrected total energy
-18.8269
eV
Raw total energy
-18.8269
eV

Electronic Structure

Indirect band gap
2.6308
eV
Direct band gap
2.7329
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D2_159_spg12

Decomposition

CdI2 NaCl

Computed at

2022-06-22 07:46:33.634925

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: agm004545014).

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 agm004545014
data_agm004545014
_cell_length_a     4.36170
_cell_length_b     8.64583
_cell_length_c     7.64985
_cell_angle_alpha  54.94403
_cell_angle_beta   73.43615
_cell_angle_gamma  75.38974
_cell_volume       224.90304
_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
  Na1 Na 0.23874 0.28367 0.23885 1.00000
  Na2 Na 0.76126 0.71633 0.76115 1.00000
  Cd1 Cd 0.00000 0.00000 0.00000 1.00000
  I1 I 0.59636 0.15492 0.65236 1.00000
  I2 I 0.40364 0.84508 0.34764 1.00000
  Cl1 Cl 0.15437 0.68069 0.01058 1.00000
  Cl2 Cl 0.84563 0.31931 0.98942 1.00000
Get direct link