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K2SrCdI6

Alexandria ALEX

Alex-ID: agm004958367 · Space group: R3 (#146)

Basic Information

Formula
K2SrCdI6
Alex-ID
agm004958367
Elements
4
Sites
10
Space group
R3 (#146)
Crystal system
trigonal
Volume
452.69
ų
Cell a
8.5429
Å
Cell b
8.5440
Å
Cell c
8.6964
Å
α angle
60.57
°
β angle
60.58
°
γ angle
59.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K2SrCdI6
K
2.00 · 20.0%
Sr
1.00 · 10.0%
Cd
1.00 · 10.0%
I
6.00 · 60.0%

Energy & Stability

Energy above hull
0.0524
eV/atom
Formation energy
-1.2345
eV/atom
Corrected total energy
-26.4632
eV
Raw total energy
-26.4632
eV

Electronic Structure

Indirect band gap
2.3816
eV
Direct band gap
2.3830
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_266_spg146

Decomposition

K2SrI4 CdI2

Computed at

2022-07-23 22:01:35.641177

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: agm004958367).

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 agm004958367
data_agm004958367
_cell_length_a     8.54290
_cell_length_b     8.54397
_cell_length_c     8.69639
_cell_angle_alpha  60.57145
_cell_angle_beta   60.58444
_cell_angle_gamma  59.99150
_cell_volume       452.68873
_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
  K1 K 0.53223 0.53216 0.40344 1.00000
  K2 K 0.03129 0.03130 0.90613 1.00000
  Sr1 Sr 0.81953 0.81951 0.54143 1.00000
  Cd1 Cd 0.32012 0.32015 0.03960 1.00000
  I1 I 0.57195 0.18493 0.26215 1.00000
  I2 I 0.18488 0.98099 0.26225 1.00000
  I3 I 0.98099 0.57197 0.26218 1.00000
  I4 I 0.45788 0.66528 0.77927 1.00000
  I5 I 0.66527 0.09740 0.77943 1.00000
  I6 I 0.09745 0.45792 0.77933 1.00000
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