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RbU(TaBr3)6

Alexandria ALEX

Alex-ID: agm022211751 · Space group: R3 (#146)

Alexandria Database API

Basic Information

Formula
RbU(TaBr3)6
Alex-ID
agm022211751
Elements
4
Sites
26
Space group
R3 (#146)
Crystal system
trigonal
Volume
811.23
ų
Cell a
10.8216
Å
Cell b
10.8216
Å
Cell c
10.8216
Å
α angle
55.91
°
β angle
55.91
°
γ angle
55.91
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbU(TaBr3)6
Rb
1.00 · 3.8%
U
1.00 · 3.8%
Ta
6.00 · 23.1%
Br
18.00 · 69.2%

Energy & Stability

Energy above hull
0.0125
eV/atom
Formation energy
-1.0134
eV/atom
Corrected total energy
-139.8329
eV
Raw total energy
-139.8329
eV

Electronic Structure

Indirect band gap
0.2491
eV
Direct band gap
0.2507
eV
DOS at Fermi level
9.2278
Total magnetisation
3.0763
μB

Additional Information

Prototype ID

ABC6D18_5_spg146

Decomposition

Rb2UBr6 Rb2(TaBr3)3 U(TaBr3)6 Ta

Computed at

2024-11-14 05:48:19.222630

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: agm022211751).

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 agm022211751
data_agm022211751
_cell_length_a     10.82165
_cell_length_b     10.82165
_cell_length_c     10.82165
_cell_angle_alpha  55.91267
_cell_angle_beta   55.91267
_cell_angle_gamma  55.91267
_cell_volume       811.22964
_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 0.27734 0.27734 0.27734 1.00000
  U1 U 0.00118 0.00118 0.00118 1.00000
  Ta1 Ta 0.63939 0.31349 0.41722 1.00000
  Ta2 Ta 0.41722 0.63939 0.31349 1.00000
  Ta3 Ta 0.31349 0.41722 0.63939 1.00000
  Ta4 Ta 0.36031 0.68573 0.58334 1.00000
  Ta5 Ta 0.58334 0.36031 0.68573 1.00000
  Ta6 Ta 0.68573 0.58334 0.36031 1.00000
  Br1 Br 0.16594 0.95870 0.69267 1.00000
  Br2 Br 0.69267 0.16594 0.95870 1.00000
  Br3 Br 0.95870 0.69267 0.16594 1.00000
  Br4 Br 0.83249 0.04526 0.30440 1.00000
  Br5 Br 0.30440 0.83249 0.04526 1.00000
  Br6 Br 0.04526 0.30440 0.83249 1.00000
  Br7 Br 0.44107 0.16338 0.57045 1.00000
  Br8 Br 0.57045 0.44107 0.16338 1.00000
  Br9 Br 0.16338 0.57045 0.44107 1.00000
  Br10 Br 0.56011 0.83406 0.43239 1.00000
  Br11 Br 0.43239 0.56011 0.83406 1.00000
  Br12 Br 0.83406 0.43239 0.56011 1.00000
  Br13 Br 0.77541 0.09460 0.62919 1.00000
  Br14 Br 0.62919 0.77541 0.09460 1.00000
  Br15 Br 0.09460 0.62919 0.77541 1.00000
  Br16 Br 0.22241 0.90562 0.37136 1.00000
  Br17 Br 0.37136 0.22241 0.90562 1.00000
  Br18 Br 0.90562 0.37136 0.22241 1.00000
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