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Cs2RbUCl6

Alexandria ALEX

Alex-ID: agm017997357 · Space group: P2_1/c (#14)

Alexandria Database API

Basic Information

Formula
Cs2RbUCl6
Alex-ID
agm017997357
Elements
4
Sites
20
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
790.93
ų
Cell a
8.0996
Å
Cell b
8.4378
Å
Cell c
14.1297
Å
α angle
90.00
°
β angle
125.01
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs2RbUCl6
Cs
4.00 · 20.0%
Rb
2.00 · 10.0%
U
2.00 · 10.0%
Cl
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-2.2638
eV/atom
Corrected total energy
-88.2600
eV
Raw total energy
-88.2600
eV

Electronic Structure

Indirect band gap
0.6360
eV
Direct band gap
0.6393
eV
DOS at Fermi level
-1.0905
Total magnetisation
6.0000
μB

Additional Information

Prototype ID

ABC2D6_3_spg59

Decomposition

Cs2RbUCl6

Computed at

2024-12-26 10:57:05

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: agm017997357).

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 agm017997357
data_agm017997357
_cell_length_a     8.09959
_cell_length_b     8.43778
_cell_length_c     14.12974
_cell_angle_alpha  90.00000
_cell_angle_beta   125.00998
_cell_angle_gamma  90.00000
_cell_volume       790.92813
_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 0.76876 0.93970 0.74913 1.00000
  Cs2 Cs 0.76876 0.56030 0.24913 1.00000
  Cs3 Cs 0.23124 0.06030 0.25087 1.00000
  Cs4 Cs 0.23124 0.43970 0.75087 1.00000
  Rb1 Rb 0.50000 0.00000 0.00000 1.00000
  Rb2 Rb 0.50000 0.50000 0.50000 1.00000
  U1 U 0.00000 0.00000 0.50000 1.00000
  U2 U 0.00000 0.50000 0.00000 1.00000
  Cl1 Cl 0.22604 0.68476 0.95233 1.00000
  Cl2 Cl 0.22604 0.81524 0.45233 1.00000
  Cl3 Cl 0.77396 0.31524 0.04767 1.00000
  Cl4 Cl 0.77396 0.18476 0.54767 1.00000
  Cl5 Cl 0.87773 0.73013 0.55626 1.00000
  Cl6 Cl 0.87773 0.76987 0.05626 1.00000
  Cl7 Cl 0.12227 0.26987 0.44374 1.00000
  Cl8 Cl 0.12227 0.23013 0.94374 1.00000
  Cl9 Cl 0.67410 0.53482 0.77264 1.00000
  Cl10 Cl 0.67410 0.96518 0.27264 1.00000
  Cl11 Cl 0.32590 0.46518 0.22736 1.00000
  Cl12 Cl 0.32590 0.03482 0.72736 1.00000
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