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Cs2RbAg2Br7

Alexandria ALEX

Alex-ID: agm004591014 · Space group: I4/mmm (#139)

Basic Information

Formula
Cs2RbAg2Br7
Alex-ID
agm004591014
Elements
4
Sites
12
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
430.83
ų
Cell a
5.5006
Å
Cell b
5.5006
Å
Cell c
14.7619
Å
α angle
79.25
°
β angle
79.25
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs2RbAg2Br7
Cs
2.00 · 16.7%
Rb
1.00 · 8.3%
Ag
2.00 · 16.7%
Br
7.00 · 58.3%

Energy & Stability

Energy above hull
0.0105
eV/atom
Formation energy
-1.0376
eV/atom
Corrected total energy
-32.5444
eV
Raw total energy
-32.5444
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
3.4476
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D7_13_spg12

Decomposition

CsAgBr3 RbBr

Computed at

2022-06-26 11:42:16.336778

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: agm004591014).

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 agm004591014
data_agm004591014
_cell_length_a     5.50056
_cell_length_b     5.50056
_cell_length_c     14.76193
_cell_angle_alpha  79.25232
_cell_angle_beta   79.25232
_cell_angle_gamma  90.00331
_cell_volume       430.82657
_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 0.82067 0.82067 0.35816 1.00000
  Cs2 Cs 0.17933 0.17933 0.64184 1.00000
  Rb1 Rb 0.00000 0.00000 0.00000 1.00000
  Ag1 Ag 0.59504 0.59504 0.80997 1.00000
  Ag2 Ag 0.40496 0.40496 0.19003 1.00000
  Br1 Br 0.50000 0.50000 0.00000 1.00000
  Br2 Br 0.30920 0.30920 0.38106 1.00000
  Br3 Br 0.69080 0.69080 0.61894 1.00000
  Br4 Br 0.91069 0.41064 0.17855 1.00000
  Br5 Br 0.41064 0.91069 0.17855 1.00000
  Br6 Br 0.58936 0.08931 0.82145 1.00000
  Br7 Br 0.08931 0.58936 0.82145 1.00000
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