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Rb4UCl10

Alexandria ALEX

Alex-ID: agm005999861 · Space group: I4/m (#87)

Basic Information

Formula
Rb4UCl10
Alex-ID
agm005999861
Elements
3
Sites
15
Space group
I4/m (#87)
Crystal system
tetragonal
Volume
530.86
ų
Cell a
7.5470
Å
Cell b
9.1967
Å
Cell c
9.1967
Å
α angle
80.31
°
β angle
65.78
°
γ angle
65.78
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb4UCl10
Rb
4.00 · 26.7%
U
1.00 · 6.7%
Cl
10.00 · 66.7%

Energy & Stability

Energy above hull
0.1041
eV/atom
Formation energy
-2.0262
eV/atom
Corrected total energy
-58.0893
eV
Raw total energy
-58.0893
eV

Electronic Structure

Indirect band gap
0.0087
eV
Direct band gap
0.0087
eV
DOS at Fermi level
5.5235
Total magnetisation
0.5588
μB

Additional Information

Prototype ID

AB4C10_7_spg87

Decomposition

UCl6 RbCl

Computed at

2023-08-08 04:02:18.312224

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: agm005999861).

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 agm005999861
data_agm005999861
_cell_length_a     7.54704
_cell_length_b     9.19669
_cell_length_c     9.19669
_cell_angle_alpha  80.30772
_cell_angle_beta   65.77552
_cell_angle_gamma  65.77552
_cell_volume       530.85561
_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 0.40528 0.78950 0.39994 1.00000
  Rb2 Rb 0.80522 0.60006 0.78950 1.00000
  Rb3 Rb 0.19478 0.39994 0.21050 1.00000
  Rb4 Rb 0.59472 0.21050 0.60006 1.00000
  U1 U 0.00000 0.00000 0.00000 1.00000
  Cl1 Cl 0.25000 0.50000 0.50000 1.00000
  Cl2 Cl 0.70422 0.25123 0.93053 1.00000
  Cl3 Cl 0.04455 0.06947 0.25123 1.00000
  Cl4 Cl 0.36524 0.93053 0.74877 1.00000
  Cl5 Cl 0.88598 0.74877 0.06947 1.00000
  Cl6 Cl 0.29578 0.74877 0.06947 1.00000
  Cl7 Cl 0.75000 0.50000 0.50000 1.00000
  Cl8 Cl 0.11402 0.25123 0.93053 1.00000
  Cl9 Cl 0.63476 0.06947 0.25123 1.00000
  Cl10 Cl 0.95545 0.93053 0.74877 1.00000
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