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K7I3Br2

Alexandria ALEX

Alex-ID: agm101696275 · Space group: P1 (#1)

Basic Information

Formula
K7I3Br2
Alex-ID
agm101696275
Elements
3
Sites
12
Space group
P1 (#1)
Crystal system
triclinic
Volume
583.84
ų
Cell a
8.8565
Å
Cell b
9.5044
Å
Cell c
8.7917
Å
α angle
87.09
°
β angle
102.32
°
γ angle
55.72
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K7I3Br2
K
7.00 · 58.3%
I
3.00 · 25.0%
Br
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0931
eV/atom
Formation energy
-1.2307
eV/atom
Corrected total energy
-30.4799
eV
Raw total energy
-30.4799
eV

Electronic Structure

Indirect band gap
0.3536
eV
Direct band gap
0.5945
eV
DOS at Fermi level
0.6726
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C7_844_spg8

Decomposition

KI K KBr

Computed at

2025-05-16 20:46:55

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: agm101696275).

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 agm101696275
data_agm101696275
_cell_length_a     8.85652
_cell_length_b     9.50443
_cell_length_c     8.79169
_cell_angle_alpha  87.08813
_cell_angle_beta   102.32433
_cell_angle_gamma  55.71935
_cell_volume       583.84261
_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 0.30641 0.71486 0.42106 1.00000
  K2 K 0.05585 0.48786 0.23994 1.00000
  K3 K 0.46308 0.94749 0.19650 1.00000
  K4 K 0.73751 0.22299 0.29774 1.00000
  K5 K 0.92335 0.41293 0.74039 1.00000
  K6 K 0.31114 0.66591 0.88166 1.00000
  K7 K 0.60392 0.06802 0.75858 1.00000
  I1 I 0.00033 0.04327 0.01046 1.00000
  I2 I 0.89042 0.79391 0.50962 1.00000
  I3 I 0.20206 0.12063 0.50006 1.00000
  Br1 Br 0.66838 0.70969 0.94695 1.00000
  Br2 Br 0.33755 0.31244 0.99703 1.00000
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