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K2V(I2Br)2

Alexandria ALEX

Alex-ID: agm004565463 · Space group: C2/m (#12)

Basic Information

Formula
K2V(I2Br)2
Alex-ID
agm004565463
Elements
4
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
338.33
ų
Cell a
8.1827
Å
Cell b
7.6707
Å
Cell c
7.6707
Å
α angle
64.39
°
β angle
57.97
°
γ angle
57.97
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K2V(I2Br)2
K
2.00 · 22.2%
V
1.00 · 11.1%
I
4.00 · 44.4%
Br
2.00 · 22.2%

Energy & Stability

Energy above hull
0.0398
eV/atom
Formation energy
-0.9511
eV/atom
Corrected total energy
-29.4291
eV
Raw total energy
-29.4291
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0422
eV
DOS at Fermi level
5.4781
Total magnetisation
0.9843
μB

Additional Information

Prototype ID

AB2C2D4_166_spg139

Decomposition

KI3 VI3 KI VBr3

Computed at

2022-06-19 15:42:46.861371

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: agm004565463).

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 agm004565463
data_agm004565463
_cell_length_a     8.18267
_cell_length_b     7.67073
_cell_length_c     7.67073
_cell_angle_alpha  64.39047
_cell_angle_beta   57.97149
_cell_angle_gamma  57.97149
_cell_volume       338.32938
_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 0.22120 0.75131 0.75131 1.00000
  K2 K 0.77880 0.24869 0.24869 1.00000
  V1 V 0.50000 0.00000 0.00000 1.00000
  I1 I 0.29482 0.72989 0.20761 1.00000
  I2 I 0.70518 0.79239 0.27011 1.00000
  I3 I 0.70518 0.27011 0.79239 1.00000
  I4 I 0.29482 0.20761 0.72989 1.00000
  Br1 Br 0.21476 0.23869 0.23869 1.00000
  Br2 Br 0.78524 0.76131 0.76131 1.00000
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