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RbU(AgCl4)2

Alexandria ALEX

Alex-ID: agm004885841 · Space group: P-1 (#2)

Basic Information

Formula
RbU(AgCl4)2
Alex-ID
agm004885841
Elements
4
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
412.20
ų
Cell a
6.6150
Å
Cell b
6.5695
Å
Cell c
9.7805
Å
α angle
87.96
°
β angle
88.02
°
γ angle
76.11
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbU(AgCl4)2
Rb
1.00 · 8.3%
U
1.00 · 8.3%
Ag
2.00 · 16.7%
Cl
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0622
eV/atom
Formation energy
-1.6696
eV/atom
Corrected total energy
-48.0239
eV
Raw total energy
-48.0239
eV

Electronic Structure

Indirect band gap
0.6237
eV
Direct band gap
0.6253
eV
DOS at Fermi level
-0.3577
Total magnetisation
0.9802
μB

Additional Information

Prototype ID

ABC2D8_299_spg10

Decomposition

RbUCl6 AgCl

Computed at

2023-01-08 13:36:52.626264

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: agm004885841).

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 agm004885841
data_agm004885841
_cell_length_a     6.61503
_cell_length_b     6.56949
_cell_length_c     9.78054
_cell_angle_alpha  87.95608
_cell_angle_beta   88.01708
_cell_angle_gamma  76.11248
_cell_volume       412.20086
_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 0.50000 1.00000
  U1 U 0.00000 0.00000 0.00000 1.00000
  Ag1 Ag 0.49923 0.49824 0.67130 1.00000
  Ag2 Ag 0.50077 0.50176 0.32870 1.00000
  Cl1 Cl 0.20715 0.76514 0.18833 1.00000
  Cl2 Cl 0.75294 0.76802 0.00038 1.00000
  Cl3 Cl 0.77746 0.21922 0.18804 1.00000
  Cl4 Cl 0.79285 0.23486 0.81167 1.00000
  Cl5 Cl 0.24706 0.23198 0.99962 1.00000
  Cl6 Cl 0.22254 0.78078 0.81196 1.00000
  Cl7 Cl 0.68505 0.68973 0.49156 1.00000
  Cl8 Cl 0.31495 0.31027 0.50844 1.00000
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