Cs2Rb(AgBr2)3

Alexandria ALEX

Alex-ID: agm071470125 · Space group: P4_332 (#212)

Alexandria Database API

Basic Information

Formula

Cs2Rb(AgBr2)3

Alex-ID

agm071470125

Elements

Sites

Space group

P4_332 (#212)

Crystal system

cubic

Volume

1,989.40

Å³

Cell a

12.5769

Cell b

12.5769

Cell c

12.5769

α angle

90.00

β angle

90.00

γ angle

90.00

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Cs2Rb(AgBr2)3

8.00 · 16.7%

4.00 · 8.3%

12.00 · 25.0%

24.00 · 50.0%

Energy & Stability

Energy above hull

0.0486

eV/atom

Formation energy

-1.0265

eV/atom

Corrected total energy

-134.3597

Raw total energy

-134.3597

Electronic Structure

Indirect band gap

1.9884

Direct band gap

1.9884

DOS at Fermi level

0.0000

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

AB2C3D6_632_spg212

Decomposition

CsAg2Br3 Cs2AgBr3 Rb2AgBr3

Computed at

2024-09-09 07:38:44.460650

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: agm071470125).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm071470125
data_agm071470125
_cell_length_a     12.57691
_cell_length_b     12.57691
_cell_length_c     12.57691
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       1989.39846
_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
  Cs1 Cs 0.42860 0.42860 0.42860 1.00000
  Cs2 Cs 0.07140 0.57140 0.92860 1.00000
  Cs3 Cs 0.57140 0.92860 0.07140 1.00000
  Cs4 Cs 0.92860 0.07140 0.57140 1.00000
  Cs5 Cs 0.67860 0.17860 0.32140 1.00000
  Cs6 Cs 0.82140 0.82140 0.82140 1.00000
  Cs7 Cs 0.17860 0.32140 0.67860 1.00000
  Cs8 Cs 0.32140 0.67860 0.17860 1.00000
  Rb1 Rb 0.12500 0.12500 0.12500 1.00000
  Rb2 Rb 0.37500 0.87500 0.62500 1.00000
  Rb3 Rb 0.87500 0.62500 0.37500 1.00000
  Rb4 Rb 0.62500 0.37500 0.87500 1.00000
  Ag1 Ag 0.12500 0.66251 0.58749 1.00000
  Ag2 Ag 0.37500 0.33749 0.08749 1.00000
  Ag3 Ag 0.87500 0.16251 0.91251 1.00000
  Ag4 Ag 0.62500 0.83749 0.41251 1.00000
  Ag5 Ag 0.58749 0.12500 0.66251 1.00000
  Ag6 Ag 0.08749 0.37500 0.33749 1.00000
  Ag7 Ag 0.91251 0.87500 0.16251 1.00000
  Ag8 Ag 0.41251 0.62500 0.83749 1.00000
  Ag9 Ag 0.66251 0.58749 0.12500 1.00000
  Ag10 Ag 0.33749 0.08749 0.37500 1.00000
  Ag11 Ag 0.16251 0.91251 0.87500 1.00000
  Ag12 Ag 0.83749 0.41251 0.62500 1.00000
  Br1 Br 0.57737 0.39242 0.15334 1.00000
  Br2 Br 0.92263 0.60758 0.65334 1.00000
  Br3 Br 0.42263 0.89242 0.34666 1.00000
  Br4 Br 0.07737 0.10758 0.84666 1.00000
  Br5 Br 0.15334 0.57737 0.39242 1.00000
  Br6 Br 0.65334 0.92263 0.60758 1.00000
  Br7 Br 0.34666 0.42263 0.89242 1.00000
  Br8 Br 0.84666 0.07737 0.10758 1.00000
  Br9 Br 0.39242 0.15334 0.57737 1.00000
  Br10 Br 0.60758 0.65334 0.92263 1.00000
  Br11 Br 0.89242 0.34666 0.42263 1.00000
  Br12 Br 0.10758 0.84666 0.07737 1.00000
  Br13 Br 0.64242 0.32737 0.59666 1.00000
  Br14 Br 0.85758 0.67263 0.09666 1.00000
  Br15 Br 0.14242 0.17263 0.40334 1.00000
  Br16 Br 0.35758 0.82737 0.90334 1.00000
  Br17 Br 0.82737 0.90334 0.35758 1.00000
  Br18 Br 0.17263 0.40334 0.14242 1.00000
  Br19 Br 0.67263 0.09666 0.85758 1.00000
  Br20 Br 0.32737 0.59666 0.64242 1.00000
  Br21 Br 0.40334 0.14242 0.17263 1.00000
  Br22 Br 0.90334 0.35758 0.82737 1.00000
  Br23 Br 0.59666 0.64242 0.32737 1.00000
  Br24 Br 0.09666 0.85758 0.67263 1.00000

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