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K2RbAg2Br7

Alexandria ALEX

Alex-ID: agm004591018 · Space group: I4/mmm (#139)

Basic Information

Formula
K2RbAg2Br7
Alex-ID
agm004591018
Elements
4
Sites
12
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
401.84
ų
Cell a
5.4478
Å
Cell b
5.4478
Å
Cell c
14.0807
Å
α angle
78.80
°
β angle
78.80
°
γ angle
89.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K2RbAg2Br7
K
2.00 · 16.7%
Rb
1.00 · 8.3%
Ag
2.00 · 16.7%
Br
7.00 · 58.3%

Energy & Stability

Energy above hull
0.0172
eV/atom
Formation energy
-0.9934
eV/atom
Corrected total energy
-32.5051
eV
Raw total energy
-32.5051
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
3.4318
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB2C2D7_14_spg139

Decomposition

KAgBr3 RbAgBr3 KBr

Computed at

2022-06-26 11:54:42.396231

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: agm004591018).

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 agm004591018
data_agm004591018
_cell_length_a     5.44785
_cell_length_b     5.44785
_cell_length_c     14.08073
_cell_angle_alpha  78.80343
_cell_angle_beta   78.80343
_cell_angle_gamma  89.99468
_cell_volume       401.83888
_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 0.81901 0.81901 0.35733 1.00000
  K2 K 0.18099 0.18099 0.64267 1.00000
  Rb1 Rb 0.00000 0.00000 0.00000 1.00000
  Ag1 Ag 0.60038 0.60038 0.79966 1.00000
  Ag2 Ag 0.39962 0.39962 0.20034 1.00000
  Br1 Br 0.50000 0.50000 0.00000 1.00000
  Br2 Br 0.30107 0.30107 0.39919 1.00000
  Br3 Br 0.69893 0.69893 0.60081 1.00000
  Br4 Br 0.90344 0.40285 0.19269 1.00000
  Br5 Br 0.40285 0.90344 0.19269 1.00000
  Br6 Br 0.59715 0.09656 0.80731 1.00000
  Br7 Br 0.09656 0.59715 0.80731 1.00000
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