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RbU(IBr4)2

Alexandria ALEX

Alex-ID: agm004908043 · Space group: P-1 (#2)

Basic Information

Formula
RbU(IBr4)2
Alex-ID
agm004908043
Elements
4
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
592.22
ų
Cell a
7.2068
Å
Cell b
9.1999
Å
Cell c
9.9007
Å
α angle
71.53
°
β angle
89.50
°
γ angle
106.85
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbU(IBr4)2
Rb
1.00 · 8.3%
U
1.00 · 8.3%
I
2.00 · 16.7%
Br
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0270
eV/atom
Formation energy
-0.9289
eV/atom
Corrected total energy
-39.8863
eV
Raw total energy
-39.8863
eV

Electronic Structure

Indirect band gap
0.5413
eV
Direct band gap
0.5424
eV
DOS at Fermi level
0.1526
Total magnetisation
0.9997
μB

Additional Information

Prototype ID

ABC2D8_406_spg2

Decomposition

RbIBr2 UBr6 I

Computed at

2022-12-19 04:21:22.408569

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: agm004908043).

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 agm004908043
data_agm004908043
_cell_length_a     7.20681
_cell_length_b     9.19992
_cell_length_c     9.90068
_cell_angle_alpha  71.53185
_cell_angle_beta   89.49965
_cell_angle_gamma  106.85260
_cell_volume       592.22073
_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
  I1 I 0.43378 0.52502 0.72856 1.00000
  I2 I 0.56622 0.47498 0.27144 1.00000
  Br1 Br 0.10204 0.82450 0.24333 1.00000
  Br2 Br 0.61904 0.80439 0.06929 1.00000
  Br3 Br 0.92231 0.19136 0.13433 1.00000
  Br4 Br 0.89796 0.17550 0.75667 1.00000
  Br5 Br 0.38096 0.19561 0.93071 1.00000
  Br6 Br 0.07769 0.80864 0.86567 1.00000
  Br7 Br 0.48604 0.80952 0.54382 1.00000
  Br8 Br 0.51396 0.19048 0.45618 1.00000
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