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RbHfUO6

Alexandria ALEX

Alex-ID: agm005069167 · Space group: Imma (#74)

Alexandria Database API

Basic Information

Formula
RbHfUO6
Alex-ID
agm005069167
Elements
4
Sites
18
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
333.99
ų
Cell a
7.6472
Å
Cell b
8.0029
Å
Cell c
7.7727
Å
α angle
120.98
°
β angle
119.47
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbHfUO6
Rb
2.00 · 11.1%
Hf
2.00 · 11.1%
U
2.00 · 11.1%
O
12.00 · 66.7%

Energy & Stability

Energy above hull
0.1490
eV/atom
Formation energy
-3.2575
eV/atom
Corrected total energy
-162.5522
eV
Raw total energy
-154.1247
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
16.0054
Total magnetisation
0.0008
μB

Additional Information

Prototype ID

ABCD6_3_spg74

Decomposition

Rb2U2O7 RbO12 UO3 HfO2

Computed at

2022-12-22 07:25:40.088986

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: agm005069167).

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 agm005069167
data_agm005069167
_cell_length_a     7.64718
_cell_length_b     8.00289
_cell_length_c     7.77270
_cell_angle_alpha  120.98460
_cell_angle_beta   119.46721
_cell_angle_gamma  90.00000
_cell_volume       333.99173
_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 0.90458 0.65458 0.80917 1.00000
  Rb2 Rb 0.09542 0.34542 0.19083 1.00000
  Hf1 Hf 0.50000 0.00000 0.50000 1.00000
  Hf2 Hf 0.00000 0.00000 0.50000 1.00000
  U1 U 0.50000 0.50000 0.00000 1.00000
  U2 U 0.50000 0.00000 0.00000 1.00000
  O1 O 0.43157 0.68157 0.86314 1.00000
  O2 O 0.81471 0.06471 0.62942 1.00000
  O3 O 0.81172 0.05805 0.24343 1.00000
  O4 O 0.43170 0.68538 0.24343 1.00000
  O5 O 0.43170 0.05805 0.24343 1.00000
  O6 O 0.81172 0.68538 0.24343 1.00000
  O7 O 0.56843 0.31843 0.13686 1.00000
  O8 O 0.18529 0.93529 0.37058 1.00000
  O9 O 0.18828 0.94195 0.75657 1.00000
  O10 O 0.56830 0.31462 0.75657 1.00000
  O11 O 0.56830 0.94195 0.75657 1.00000
  O12 O 0.18828 0.31462 0.75657 1.00000
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