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Rb2AgSnBr5

Alexandria ALEX

Alex-ID: agm005146115 · Space group: Cmc2_1 (#36)

Basic Information

Formula
Rb2AgSnBr5
Alex-ID
agm005146115
Elements
4
Sites
18
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
654.50
ų
Cell a
4.5405
Å
Cell b
10.2880
Å
Cell c
14.3653
Å
α angle
90.00
°
β angle
90.00
°
γ angle
102.75
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb2AgSnBr5
Rb
4.00 · 22.2%
Ag
2.00 · 11.1%
Sn
2.00 · 11.1%
Br
10.00 · 55.6%

Energy & Stability

Energy above hull
0.0040
eV/atom
Formation energy
-1.1281
eV/atom
Corrected total energy
-54.6134
eV
Raw total energy
-54.6134
eV

Electronic Structure

Indirect band gap
2.3540
eV
Direct band gap
2.3548
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D5_219_spg36

Decomposition

Rb2AgBr3 RbSnBr3 AgBr

Computed at

2023-01-21 05:35:20.285001

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: agm005146115).

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 agm005146115
data_agm005146115
_cell_length_a     4.54049
_cell_length_b     10.28802
_cell_length_c     14.36526
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  102.74833
_cell_volume       654.49817
_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 0.87236 0.74472 0.81206 1.00000
  Rb2 Rb 0.10873 0.21745 0.68537 1.00000
  Rb3 Rb 0.12764 0.25528 0.31206 1.00000
  Rb4 Rb 0.89127 0.78255 0.18537 1.00000
  Ag1 Ag 0.54661 0.09321 0.94974 1.00000
  Ag2 Ag 0.45339 0.90679 0.44974 1.00000
  Sn1 Sn 0.79208 0.58415 0.51592 1.00000
  Sn2 Sn 0.20792 0.41585 0.01592 1.00000
  Br1 Br 0.34972 0.69943 0.00199 1.00000
  Br2 Br 0.69479 0.38959 0.87292 1.00000
  Br3 Br 0.49870 0.99740 0.77943 1.00000
  Br4 Br 0.28456 0.56911 0.65743 1.00000
  Br5 Br 0.94978 0.89955 0.54912 1.00000
  Br6 Br 0.65028 0.30057 0.50199 1.00000
  Br7 Br 0.30521 0.61041 0.37292 1.00000
  Br8 Br 0.50130 0.00260 0.27943 1.00000
  Br9 Br 0.71544 0.43089 0.15743 1.00000
  Br10 Br 0.05022 0.10045 0.04912 1.00000
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