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Cs2RbUI6

Alexandria ALEX

Alex-ID: agm017127616 · Space group: P2_1/c (#14)

Alexandria Database API

Basic Information

Formula
Cs2RbUI6
Alex-ID
agm017127616
Elements
4
Sites
20
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
1,098.25
ų
Cell a
8.9153
Å
Cell b
9.5404
Å
Cell c
15.6654
Å
α angle
90.00
°
β angle
124.49
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs2RbUI6
Cs
4.00 · 20.0%
Rb
2.00 · 10.0%
U
2.00 · 10.0%
I
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0010
eV/atom
Formation energy
-1.2691
eV/atom
Corrected total energy
-71.9202
eV
Raw total energy
-71.9202
eV

Electronic Structure

Indirect band gap
0.5710
eV
Direct band gap
0.5799
eV
DOS at Fermi level
-0.2519
Total magnetisation
6.0000
μB

Additional Information

Prototype ID

ABC2D6_3_spg59

Decomposition

Cs2UI6 RbI CsI UI

Computed at

2025-03-13 02:08:44

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: agm017127616).

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 agm017127616
data_agm017127616
_cell_length_a     8.91527
_cell_length_b     9.54036
_cell_length_c     15.66543
_cell_angle_alpha  90.00000
_cell_angle_beta   124.48741
_cell_angle_gamma  90.00000
_cell_volume       1098.24982
_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 0.22114 0.57989 0.75038 1.00000
  Cs2 Cs 0.22114 0.92011 0.25038 1.00000
  Cs3 Cs 0.77886 0.42011 0.24962 1.00000
  Cs4 Cs 0.77886 0.07989 0.74962 1.00000
  Rb1 Rb 0.00000 0.50000 0.00000 1.00000
  Rb2 Rb 0.00000 0.00000 0.50000 1.00000
  U1 U 0.50000 0.50000 0.50000 1.00000
  U2 U 0.50000 0.00000 0.00000 1.00000
  I1 I 0.16107 0.82269 0.94837 1.00000
  I2 I 0.16107 0.67731 0.44837 1.00000
  I3 I 0.83893 0.17731 0.05163 1.00000
  I4 I 0.83893 0.32269 0.55163 1.00000
  I5 I 0.72741 0.77939 0.55786 1.00000
  I6 I 0.72741 0.72061 0.05786 1.00000
  I7 I 0.27259 0.22061 0.44214 1.00000
  I8 I 0.27259 0.27939 0.94214 1.00000
  I9 I 0.37826 0.96657 0.76985 1.00000
  I10 I 0.37826 0.53343 0.26985 1.00000
  I11 I 0.62174 0.03343 0.23015 1.00000
  I12 I 0.62174 0.46657 0.73015 1.00000
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