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K3Ag2RhBr9

Alexandria ALEX

Alex-ID: agm004675005 · Space group: P-3m1 (#164)

Basic Information

Formula
K3Ag2RhBr9
Alex-ID
agm004675005
Elements
4
Sites
15
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
462.56
ų
Cell a
7.6011
Å
Cell b
7.6011
Å
Cell c
9.2446
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K3Ag2RhBr9
K
3.00 · 20.0%
Ag
2.00 · 13.3%
Rh
1.00 · 6.7%
Br
9.00 · 60.0%

Energy & Stability

Energy above hull
0.0560
eV/atom
Formation energy
-0.8528
eV/atom
Corrected total energy
-44.2086
eV
Raw total energy
-44.2086
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
15.1792
Total magnetisation
0.3441
μB

Additional Information

Prototype ID

AB2C3D9_95_spg164

Decomposition

KAgBr3 K2AgBr3 RhBr3

Computed at

2022-07-01 04:32:49.521302

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: agm004675005).

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 agm004675005
data_agm004675005
_cell_length_a     7.60109
_cell_length_b     7.60109
_cell_length_c     9.24462
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       462.56395
_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 0.33333 0.66667 0.67717 1.00000
  K2 K 0.00000 0.00000 0.00000 1.00000
  K3 K 0.66667 0.33333 0.32283 1.00000
  Ag1 Ag 0.33333 0.66667 0.16992 1.00000
  Ag2 Ag 0.66667 0.33333 0.83008 1.00000
  Rh1 Rh 0.00000 0.00000 0.50000 1.00000
  Br1 Br 0.84292 0.15708 0.65829 1.00000
  Br2 Br 0.84292 0.68585 0.65829 1.00000
  Br3 Br 0.31415 0.15708 0.65829 1.00000
  Br4 Br 0.68585 0.84292 0.34171 1.00000
  Br5 Br 0.15708 0.31415 0.34171 1.00000
  Br6 Br 0.15708 0.84292 0.34171 1.00000
  Br7 Br 0.50000 0.00000 0.00000 1.00000
  Br8 Br 0.00000 0.50000 0.00000 1.00000
  Br9 Br 0.50000 0.50000 0.00000 1.00000
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