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K2InAgBr6

Alexandria ALEX

Alex-ID: agm004924751 · Space group: P2_1/c (#14)

Basic Information

Formula
K2InAgBr6
Alex-ID
agm004924751
Elements
4
Sites
20
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
642.79
ų
Cell a
7.5797
Å
Cell b
7.8777
Å
Cell c
10.7651
Å
α angle
90.00
°
β angle
89.75
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K2InAgBr6
K
4.00 · 20.0%
In
2.00 · 10.0%
Ag
2.00 · 10.0%
Br
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0142
eV/atom
Formation energy
-1.0970
eV/atom
Corrected total energy
-57.6642
eV
Raw total energy
-57.6642
eV

Electronic Structure

Indirect band gap
1.1149
eV
Direct band gap
1.1149
eV
DOS at Fermi level
-0.0078
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_406_spg14

Decomposition

KInBr4 K2AgBr3 AgBr

Computed at

2022-07-23 19:52:50.050132

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: agm004924751).

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 agm004924751
data_agm004924751
_cell_length_a     7.57974
_cell_length_b     7.87773
_cell_length_c     10.76512
_cell_angle_alpha  90.00000
_cell_angle_beta   89.74909
_cell_angle_gamma  90.00000
_cell_volume       642.79151
_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 0.02351 0.92466 0.25013 1.00000
  K2 K 0.52351 0.57534 0.75013 1.00000
  K3 K 0.97649 0.07534 0.74987 1.00000
  K4 K 0.47649 0.42466 0.24987 1.00000
  In1 In 0.50000 0.00000 0.50000 1.00000
  In2 In 0.00000 0.50000 0.00000 1.00000
  Ag1 Ag 0.50000 0.00000 0.00000 1.00000
  Ag2 Ag 0.00000 0.50000 0.50000 1.00000
  Br1 Br 0.29297 0.69143 0.04646 1.00000
  Br2 Br 0.79297 0.80857 0.54646 1.00000
  Br3 Br 0.70703 0.30857 0.95354 1.00000
  Br4 Br 0.20703 0.19143 0.45354 1.00000
  Br5 Br 0.31098 0.70887 0.45559 1.00000
  Br6 Br 0.81098 0.79113 0.95559 1.00000
  Br7 Br 0.68902 0.29113 0.54441 1.00000
  Br8 Br 0.18902 0.20887 0.04441 1.00000
  Br9 Br 0.90661 0.51567 0.24588 1.00000
  Br10 Br 0.40661 0.98433 0.74588 1.00000
  Br11 Br 0.09339 0.48433 0.75412 1.00000
  Br12 Br 0.59339 0.01567 0.25412 1.00000
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