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K2Pa(AgBr4)3

Alexandria ALEX

Alex-ID: agm004494652 · Space group: R-3m (#166)

Basic Information

Formula
K2Pa(AgBr4)3
Alex-ID
agm004494652
Elements
4
Sites
18
Space group
R-3m (#166)
Crystal system
trigonal
Volume
774.50
ų
Cell a
11.5302
Å
Cell b
11.5302
Å
Cell c
11.5302
Å
α angle
47.96
°
β angle
47.96
°
γ angle
47.96
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K2Pa(AgBr4)3
K
2.00 · 11.1%
Pa
1.00 · 5.6%
Ag
3.00 · 16.7%
Br
12.00 · 66.7%

Energy & Stability

Energy above hull
0.0496
eV/atom
Formation energy
-0.9481
eV/atom
Corrected total energy
-57.3977
eV
Raw total energy
-57.3977
eV

Electronic Structure

Indirect band gap
0.3211
eV
Direct band gap
0.3282
eV
DOS at Fermi level
2.5085
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D12_104_spg166

Decomposition

KAgBr3 KPaBr6 Br AgBr

Computed at

2022-06-20 03:44:30.050478

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: agm004494652).

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 agm004494652
data_agm004494652
_cell_length_a     11.53025
_cell_length_b     11.53025
_cell_length_c     11.53025
_cell_angle_alpha  47.95911
_cell_angle_beta   47.95911
_cell_angle_gamma  47.95911
_cell_volume       774.49909
_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 0.56967 0.56967 0.56967 1.00000
  K2 K 0.43033 0.43033 0.43033 1.00000
  Pa1 Pa 0.00000 0.00000 0.00000 1.00000
  Ag1 Ag 0.50000 0.00000 0.00000 1.00000
  Ag2 Ag 0.00000 0.50000 0.00000 1.00000
  Ag3 Ag 0.00000 0.00000 0.50000 1.00000
  Br1 Br 0.33177 0.33177 0.91627 1.00000
  Br2 Br 0.91363 0.91363 0.32615 1.00000
  Br3 Br 0.32615 0.91363 0.91363 1.00000
  Br4 Br 0.91627 0.33177 0.33177 1.00000
  Br5 Br 0.91363 0.32615 0.91363 1.00000
  Br6 Br 0.33177 0.91627 0.33177 1.00000
  Br7 Br 0.66823 0.66823 0.08373 1.00000
  Br8 Br 0.08637 0.08637 0.67385 1.00000
  Br9 Br 0.67385 0.08637 0.08637 1.00000
  Br10 Br 0.08373 0.66823 0.66823 1.00000
  Br11 Br 0.08637 0.67385 0.08637 1.00000
  Br12 Br 0.66823 0.08373 0.66823 1.00000
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