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Cd2SbI6

Alexandria ALEX

Alex-ID: agm097148750 · Space group: P1 (#1)

Basic Information

Formula
Cd2SbI6
Alex-ID
agm097148750
Elements
3
Sites
9
Space group
P1 (#1)
Crystal system
triclinic
Volume
529.83
ų
Cell a
6.1572
Å
Cell b
6.2627
Å
Cell c
14.0360
Å
α angle
82.10
°
β angle
98.61
°
γ angle
92.83
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cd2SbI6
Cd
2.00 · 22.2%
Sb
1.00 · 11.1%
I
6.00 · 66.7%

Energy & Stability

Energy above hull
0.1947
eV/atom
Formation energy
-0.3011
eV/atom
Corrected total energy
-17.9803
eV
Raw total energy
-17.9803
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.4914
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_6231_spg2

Decomposition

SbI3 Sb CdI2

Computed at

2025-04-06 20:29:07

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: agm097148750).

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 agm097148750
data_agm097148750
_cell_length_a     6.15722
_cell_length_b     6.26269
_cell_length_c     14.03596
_cell_angle_alpha  82.10006
_cell_angle_beta   98.60765
_cell_angle_gamma  92.83437
_cell_volume       529.83217
_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
  Cd1 Cd 0.23053 0.76790 0.84823 1.00000
  Cd2 Cd 0.80590 0.19733 0.70237 1.00000
  Sb1 Sb 0.60423 0.38559 0.27741 1.00000
  I1 I 0.46384 0.55543 0.00474 1.00000
  I2 I 0.70301 0.27287 0.48732 1.00000
  I3 I 0.02355 0.47716 0.22682 1.00000
  I4 I 0.82067 0.68356 0.73996 1.00000
  I5 I 0.52980 0.98256 0.21642 1.00000
  I6 I 0.31847 0.17760 0.74672 1.00000
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