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K2Ce2I7

Alexandria ALEX

Alex-ID: agm005570053 · Space group: Cmmm (#65)

Basic Information

Formula
K2Ce2I7
Alex-ID
agm005570053
Elements
3
Sites
11
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
525.16
ų
Cell a
8.4473
Å
Cell b
7.9297
Å
Cell c
7.9297
Å
α angle
98.62
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K2Ce2I7
K
2.00 · 18.2%
Ce
2.00 · 18.2%
I
7.00 · 63.6%

Energy & Stability

Energy above hull
0.0799
eV/atom
Formation energy
-1.3059
eV/atom
Corrected total energy
-39.2875
eV
Raw total energy
-39.2875
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0017
eV
DOS at Fermi level
19.3271
Total magnetisation
3.0082
μB

Additional Information

Prototype ID

A2B2C7_244_spg65

Decomposition

Ce2I5 KI

Computed at

2023-06-04 15:38:20.009954

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: agm005570053).

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 agm005570053
data_agm005570053
_cell_length_a     8.44725
_cell_length_b     7.92965
_cell_length_c     7.92966
_cell_angle_alpha  98.62181
_cell_angle_beta   90.00079
_cell_angle_gamma  89.99920
_cell_volume       525.15600
_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 0.50000 0.75328 0.75328 1.00000
  K2 K 0.50000 0.24672 0.24672 1.00000
  Ce1 Ce 0.99999 0.72134 0.27866 1.00000
  Ce2 Ce 0.00001 0.27866 0.72134 1.00000
  I1 I 0.75385 0.00001 0.50001 1.00000
  I2 I 0.24615 0.50001 0.00001 1.00000
  I3 I 0.24615 0.99999 0.49999 1.00000
  I4 I 0.75385 0.49999 0.99999 1.00000
  I5 I 0.00000 0.00000 0.00000 1.00000
  I6 I 0.22877 0.49999 0.50001 1.00000
  I7 I 0.77123 0.50001 0.49999 1.00000
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