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RbU2Cl7

Alexandria ALEX

Alex-ID: agm003512892 · Space group: Cmmm (#65)

Basic Information

Formula
RbU2Cl7
Alex-ID
agm003512892
Elements
3
Sites
10
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
339.78
ų
Cell a
5.4748
Å
Cell b
8.3343
Å
Cell c
8.3343
Å
α angle
116.69
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbU2Cl7
Rb
1.00 · 10.0%
U
2.00 · 20.0%
Cl
7.00 · 70.0%

Energy & Stability

Energy above hull
0.0361
eV/atom
Formation energy
-2.1421
eV/atom
Corrected total energy
-53.7422
eV
Raw total energy
-53.7422
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1583
eV
DOS at Fermi level
5.0826
Total magnetisation
6.0000
μB

Additional Information

Prototype ID

AB2C7_17_spg65

Decomposition

UCl3 Rb2UCl6 UCl

Computed at

2022-03-12 18:35:55.100773

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: agm003512892).

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 agm003512892
data_agm003512892
_cell_length_a     5.47485
_cell_length_b     8.33428
_cell_length_c     8.33429
_cell_angle_alpha  116.68663
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       339.77513
_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 0.00000 0.00000 0.00000 1.00000
  U1 U 0.50000 0.69479 0.30521 1.00000
  U2 U 0.50000 0.30521 0.69479 1.00000
  Cl1 Cl 0.00000 0.70784 0.29216 1.00000
  Cl2 Cl 0.00000 0.29216 0.70784 1.00000
  Cl3 Cl 0.50000 0.04794 0.32649 1.00000
  Cl4 Cl 0.50000 0.95206 0.67351 1.00000
  Cl5 Cl 0.50000 0.32649 0.04794 1.00000
  Cl6 Cl 0.50000 0.67351 0.95206 1.00000
  Cl7 Cl 0.50000 0.50000 0.50000 1.00000
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