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K2ReI6

Alexandria ALEX

Alex-ID: agm005243147 · Space group: P2_1/c (#14)

Basic Information

Formula
K2ReI6
Alex-ID
agm005243147
Elements
3
Sites
18
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
757.61
ų
Cell a
8.3035
Å
Cell b
8.0355
Å
Cell c
13.8935
Å
α angle
54.81
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K2ReI6
K
4.00 · 22.2%
Re
2.00 · 11.1%
I
12.00 · 66.7%

Energy & Stability

Energy above hull
0.0502
eV/atom
Formation energy
-0.6293
eV/atom
Corrected total energy
-59.2330
eV
Raw total energy
-59.2330
eV

Electronic Structure

Indirect band gap
0.8304
eV
Direct band gap
0.8304
eV
DOS at Fermi level
-0.1109
Total magnetisation
5.9845
μB

Additional Information

Prototype ID

AB2C6_7_spg14

Decomposition

KI3 ReI3 KI

Computed at

2023-05-07 14:25:50.623952

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: agm005243147).

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 agm005243147
data_agm005243147
_cell_length_a     8.30353
_cell_length_b     8.03549
_cell_length_c     13.89349
_cell_angle_alpha  54.81092
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       757.60652
_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 0.42800 0.22933 0.75011 1.00000
  K2 K 0.07200 0.22933 0.25011 1.00000
  K3 K 0.57200 0.77067 0.24989 1.00000
  K4 K 0.92800 0.77067 0.74989 1.00000
  Re1 Re 0.00000 0.50000 0.50000 1.00000
  Re2 Re 0.50000 0.50000 0.00000 1.00000
  I1 I 0.18757 0.18263 0.53990 1.00000
  I2 I 0.81243 0.81737 0.46010 1.00000
  I3 I 0.50356 0.66331 0.76340 1.00000
  I4 I 0.68757 0.81737 0.96010 1.00000
  I5 I 0.49644 0.33669 0.23660 1.00000
  I6 I 0.00356 0.33669 0.73660 1.00000
  I7 I 0.77497 0.28063 0.03273 1.00000
  I8 I 0.72503 0.28063 0.53273 1.00000
  I9 I 0.22503 0.71937 0.96727 1.00000
  I10 I 0.27497 0.71937 0.46727 1.00000
  I11 I 0.99644 0.66331 0.26340 1.00000
  I12 I 0.31243 0.18263 0.03990 1.00000
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