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K2NaCdI5

Alexandria ALEX

Alex-ID: agm005154896 · Space group: Cmc2_1 (#36)

Basic Information

Formula
K2NaCdI5
Alex-ID
agm005154896
Elements
4
Sites
18
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
759.07
ų
Cell a
4.6394
Å
Cell b
11.2014
Å
Cell c
14.9302
Å
α angle
90.00
°
β angle
90.00
°
γ angle
101.95
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K2NaCdI5
K
4.00 · 22.2%
Na
2.00 · 11.1%
Cd
2.00 · 11.1%
I
10.00 · 55.6%

Energy & Stability

Energy above hull
0.0139
eV/atom
Formation energy
-1.1223
eV/atom
Corrected total energy
-44.5964
eV
Raw total energy
-44.5964
eV

Electronic Structure

Indirect band gap
2.1281
eV
Direct band gap
2.1281
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

ABC2D5_217_spg36

Decomposition

NaI KI CdI2

Computed at

2023-01-16 12:02:14.652687

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: agm005154896).

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 agm005154896
data_agm005154896
_cell_length_a     4.63940
_cell_length_b     11.20135
_cell_length_c     14.93024
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  101.95192
_cell_volume       759.06784
_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 0.86898 0.73796 0.82203 1.00000
  K2 K 0.13291 0.26582 0.68293 1.00000
  K3 K 0.13102 0.26204 0.32203 1.00000
  K4 K 0.86709 0.73418 0.18293 1.00000
  Na1 Na 0.78569 0.57137 0.53235 1.00000
  Na2 Na 0.21431 0.42863 0.03235 1.00000
  Cd1 Cd 0.56204 0.12408 0.92905 1.00000
  Cd2 Cd 0.43796 0.87592 0.42905 1.00000
  I1 I 0.35600 0.71200 0.00459 1.00000
  I2 I 0.68572 0.37144 0.87359 1.00000
  I3 I 0.49923 0.99846 0.76683 1.00000
  I4 I 0.29669 0.59339 0.67412 1.00000
  I5 I 0.95726 0.91453 0.53848 1.00000
  I6 I 0.64400 0.28800 0.50459 1.00000
  I7 I 0.31428 0.62856 0.37359 1.00000
  I8 I 0.50077 0.00154 0.26683 1.00000
  I9 I 0.70331 0.40661 0.17412 1.00000
  I10 I 0.04274 0.08547 0.03848 1.00000
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