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RbLi(UBr4)2

Alexandria ALEX

Alex-ID: agm004907934 · Space group: P-3 (#147)

Alexandria Database API

Basic Information

Formula
RbLi(UBr4)2
Alex-ID
agm004907934
Elements
4
Sites
12
Space group
P-3 (#147)
Crystal system
trigonal
Volume
414.60
ų
Cell a
7.3443
Å
Cell b
7.3443
Å
Cell c
8.8756
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbLi(UBr4)2
Rb
1.00 · 8.3%
Li
1.00 · 8.3%
U
2.00 · 16.7%
Br
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0742
eV/atom
Formation energy
-1.3516
eV/atom
Corrected total energy
-55.0600
eV
Raw total energy
-55.0600
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0024
eV
DOS at Fermi level
13.4962
Total magnetisation
6.0000
μB

Additional Information

Prototype ID

ABC2D8_312_spg164

Decomposition

RbU2Br7 LiBr

Computed at

2023-01-01 22:26:11.550785

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: agm004907934).

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 agm004907934
data_agm004907934
_cell_length_a     7.34430
_cell_length_b     7.34430
_cell_length_c     8.87562
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       414.60025
_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
  Li1 Li 0.00000 0.00000 0.00000 1.00000
  U1 U 0.66667 0.33333 0.08785 1.00000
  U2 U 0.33333 0.66667 0.91215 1.00000
  Br1 Br 0.92997 0.64969 0.84339 1.00000
  Br2 Br 0.35031 0.28028 0.84339 1.00000
  Br3 Br 0.71972 0.07003 0.84339 1.00000
  Br4 Br 0.07003 0.35031 0.15661 1.00000
  Br5 Br 0.64969 0.71972 0.15661 1.00000
  Br6 Br 0.28028 0.92997 0.15661 1.00000
  Br7 Br 0.66667 0.33333 0.40418 1.00000
  Br8 Br 0.33333 0.66667 0.59582 1.00000
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