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Rb3UI6

Alexandria ALEX

Alex-ID: agm005963596 · Space group: P2_1/c (#14)

Alexandria Database API

Basic Information

Formula
Rb3UI6
Alex-ID
agm005963596
Elements
3
Sites
20
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
1,039.41
ų
Cell a
8.7293
Å
Cell b
9.4371
Å
Cell c
12.6204
Å
α angle
90.00
°
β angle
88.74
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb3UI6
Rb
6.00 · 30.0%
U
2.00 · 10.0%
I
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0029
eV/atom
Formation energy
-1.2349
eV/atom
Corrected total energy
-71.6811
eV
Raw total energy
-71.6811
eV

Electronic Structure

Indirect band gap
0.5725
eV
Direct band gap
0.5853
eV
DOS at Fermi level
-0.1124
Total magnetisation
6.0000
μB

Additional Information

Prototype ID

AB3C6_1177_spg14

Decomposition

Rb2UI6 UI RbI

Computed at

2023-09-20 19:44:40

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: agm005963596).

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 agm005963596
data_agm005963596
_cell_length_a     8.72931
_cell_length_b     9.43708
_cell_length_c     12.62039
_cell_angle_alpha  90.00000
_cell_angle_beta   88.74229
_cell_angle_gamma  90.00000
_cell_volume       1039.40774
_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 0.53479 0.91512 0.75581 1.00000
  Rb2 Rb 0.50000 0.50000 0.00000 1.00000
  Rb3 Rb 0.46521 0.08488 0.24419 1.00000
  Rb4 Rb 0.03479 0.58488 0.25581 1.00000
  Rb5 Rb 0.00000 0.00000 0.50000 1.00000
  Rb6 Rb 0.96521 0.41512 0.74419 1.00000
  U1 U 0.50000 0.50000 0.50000 1.00000
  U2 U 0.00000 0.00000 0.00000 1.00000
  I1 I 0.70889 0.17592 0.94143 1.00000
  I2 I 0.66220 0.22004 0.57580 1.00000
  I3 I 0.63510 0.44527 0.27056 1.00000
  I4 I 0.36490 0.55473 0.72944 1.00000
  I5 I 0.33780 0.77996 0.42420 1.00000
  I6 I 0.29111 0.82408 0.05857 1.00000
  I7 I 0.20889 0.32408 0.44143 1.00000
  I8 I 0.16220 0.27996 0.07580 1.00000
  I9 I 0.13510 0.05473 0.77056 1.00000
  I10 I 0.86490 0.94527 0.22944 1.00000
  I11 I 0.83780 0.72004 0.92420 1.00000
  I12 I 0.79111 0.67592 0.55857 1.00000
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