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K2I2Br7

Alexandria ALEX

Alex-ID: agm005571191 · Space group: P2_1/c (#14)

Alexandria Database API

Basic Information

Formula
K2I2Br7
Alex-ID
agm005571191
Elements
3
Sites
22
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
957.95
ų
Cell a
6.0518
Å
Cell b
10.7859
Å
Cell c
16.1730
Å
α angle
90.00
°
β angle
90.00
°
γ angle
114.85
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K2I2Br7
K
4.00 · 18.2%
I
4.00 · 18.2%
Br
14.00 · 63.6%

Energy & Stability

Energy above hull
0.0349
eV/atom
Formation energy
-0.6415
eV/atom
Corrected total energy
-48.1424
eV
Raw total energy
-48.1424
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0002
eV
DOS at Fermi level
2.7040
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C7_840_spg14

Decomposition

KIBr4 KIBr2

Computed at

2023-06-04 21:42:22.918412

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: agm005571191).

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 agm005571191
data_agm005571191
_cell_length_a     6.05176
_cell_length_b     10.78594
_cell_length_c     16.17302
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  114.84783
_cell_volume       957.94866
_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 0.57044 0.96077 0.18760 1.00000
  K2 K 0.42956 0.53923 0.68760 1.00000
  K3 K 0.42956 0.03923 0.81240 1.00000
  K4 K 0.57044 0.46077 0.31240 1.00000
  I1 I 0.80269 0.70245 0.98754 1.00000
  I2 I 0.19731 0.29755 0.01246 1.00000
  I3 I 0.80269 0.20245 0.51246 1.00000
  I4 I 0.19731 0.79755 0.48754 1.00000
  Br1 Br 0.00000 0.00000 0.50000 1.00000
  Br2 Br 0.00000 0.50000 0.00000 1.00000
  Br3 Br 0.40116 0.09485 0.01375 1.00000
  Br4 Br 0.59884 0.40515 0.51375 1.00000
  Br5 Br 0.59884 0.90515 0.98625 1.00000
  Br6 Br 0.40116 0.59485 0.48625 1.00000
  Br7 Br 0.89270 0.23358 0.67605 1.00000
  Br8 Br 0.89270 0.73358 0.82395 1.00000
  Br9 Br 0.10730 0.26642 0.17605 1.00000
  Br10 Br 0.10730 0.76642 0.32395 1.00000
  Br11 Br 0.26562 0.80254 0.65563 1.00000
  Br12 Br 0.26562 0.30254 0.84437 1.00000
  Br13 Br 0.73438 0.69746 0.15563 1.00000
  Br14 Br 0.73438 0.19746 0.34437 1.00000
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