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Rb2CrAgBr6

Alexandria ALEX

Alex-ID: agm017358924 · Space group: P-3m1 (#164)

Alexandria Database API

Basic Information

Formula
Rb2CrAgBr6
Alex-ID
agm017358924
Elements
4
Sites
10
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
341.04
ų
Cell a
7.5363
Å
Cell b
7.5363
Å
Cell c
6.9336
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb2CrAgBr6
Rb
2.00 · 20.0%
Cr
1.00 · 10.0%
Ag
1.00 · 10.0%
Br
6.00 · 60.0%

Energy & Stability

Energy above hull
0.0164
eV/atom
Formation energy
-1.0853
eV/atom
Corrected total energy
-35.3001
eV
Raw total energy
-35.3001
eV

Electronic Structure

Indirect band gap
1.1329
eV
Direct band gap
1.1863
eV
DOS at Fermi level
-0.0070
Total magnetisation
2.9290
μB

Additional Information

Prototype ID

ABC2D6_442_spg164

Decomposition

Rb2AgBr3 Rb3Cr2Br9 AgBr

Computed at

2025-03-01 01:01:24

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: agm017358924).

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 agm017358924
data_agm017358924
_cell_length_a     7.53633
_cell_length_b     7.53633
_cell_length_c     6.93361
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       341.04327
_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
  Rb1 Rb 0.33333 0.66667 0.69614 1.00000
  Rb2 Rb 0.66667 0.33333 0.30386 1.00000
  Cr1 Cr 0.00000 0.00000 0.50000 1.00000
  Ag1 Ag 0.00000 0.00000 0.00000 1.00000
  Br1 Br 0.68138 0.84069 0.28744 1.00000
  Br2 Br 0.15931 0.31862 0.28744 1.00000
  Br3 Br 0.15931 0.84069 0.28744 1.00000
  Br4 Br 0.84069 0.68138 0.71256 1.00000
  Br5 Br 0.84069 0.15931 0.71256 1.00000
  Br6 Br 0.31862 0.15931 0.71256 1.00000
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