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Rb4UBr10

Alexandria ALEX

Alex-ID: agm005995391 · Space group: I4/m (#87)

Basic Information

Formula
Rb4UBr10
Alex-ID
agm005995391
Elements
3
Sites
15
Space group
I4/m (#87)
Crystal system
tetragonal
Volume
609.76
ų
Cell a
7.6675
Å
Cell b
9.7069
Å
Cell c
9.7069
Å
α angle
81.03
°
β angle
66.74
°
γ angle
66.74
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb4UBr10
Rb
4.00 · 26.7%
U
1.00 · 6.7%
Br
10.00 · 66.7%

Energy & Stability

Energy above hull
0.1371
eV/atom
Formation energy
-1.3164
eV/atom
Corrected total energy
-51.6329
eV
Raw total energy
-51.6329
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.9541
Total magnetisation
0.8548
μB

Additional Information

Prototype ID

AB4C10_7_spg87

Decomposition

RbUBr6 RbBr3 RbBr

Computed at

2023-08-08 03:55:42.687859

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: agm005995391).

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 agm005995391
data_agm005995391
_cell_length_a     7.66749
_cell_length_b     9.70688
_cell_length_c     9.70688
_cell_angle_alpha  81.02601
_cell_angle_beta   66.73709
_cell_angle_gamma  66.73709
_cell_volume       609.76467
_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 0.39922 0.79942 0.40214 1.00000
  Rb2 Rb 0.80136 0.59786 0.79942 1.00000
  Rb3 Rb 0.19864 0.40214 0.20058 1.00000
  Rb4 Rb 0.60078 0.20058 0.59786 1.00000
  U1 U 0.00000 0.00000 0.00000 1.00000
  Br1 Br 0.25000 0.50000 0.50000 1.00000
  Br2 Br 0.69668 0.25240 0.92181 1.00000
  Br3 Br 0.05093 0.07819 0.25240 1.00000
  Br4 Br 0.38151 0.92181 0.74760 1.00000
  Br5 Br 0.87088 0.74760 0.07819 1.00000
  Br6 Br 0.30332 0.74760 0.07819 1.00000
  Br7 Br 0.75000 0.50000 0.50000 1.00000
  Br8 Br 0.12912 0.25240 0.92181 1.00000
  Br9 Br 0.61849 0.07819 0.25240 1.00000
  Br10 Br 0.94907 0.92181 0.74760 1.00000
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