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RbUGeHO6

Alexandria ALEX

Alex-ID: agm006337273 · Space group: P2_1 (#4)

Alexandria Database API

Basic Information

Formula
RbUGeHO6
Alex-ID
agm006337273
Elements
5
Sites
20
Space group
P2_1 (#4)
Crystal system
monoclinic
Volume
339.97
ų
Cell a
7.1884
Å
Cell b
6.8031
Å
Cell c
7.1148
Å
α angle
77.71
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbUGeHO6
Rb
2.00 · 10.0%
U
2.00 · 10.0%
Ge
2.00 · 10.0%
H
2.00 · 10.0%
O
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-2.6696
eV/atom
Corrected total energy
-153.1166
eV
Raw total energy
-144.6892
eV

Electronic Structure

Indirect band gap
2.2310
eV
Direct band gap
2.2349
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCDE6_45_spg4

Decomposition

RbUGeHO6

Computed at

2024-02-25 10:46:08

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: agm006337273).

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 agm006337273
data_agm006337273
_cell_length_a     7.18840
_cell_length_b     6.80311
_cell_length_c     7.11480
_cell_angle_alpha  77.71260
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       339.96813
_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 0.31214 0.72110 0.94495 1.00000
  Rb2 Rb 0.81214 0.27890 0.05505 1.00000
  U1 U 0.96505 0.63515 0.47137 1.00000
  U2 U 0.46505 0.36485 0.52863 1.00000
  Ge1 Ge 0.46614 0.86381 0.42655 1.00000
  Ge2 Ge 0.96614 0.13619 0.57345 1.00000
  H1 H 0.42565 0.13466 0.17571 1.00000
  H2 H 0.92565 0.86534 0.82429 1.00000
  O1 O 0.98008 0.63331 0.21273 1.00000
  O2 O 0.48008 0.36669 0.78727 1.00000
  O3 O 0.64715 0.68384 0.45287 1.00000
  O4 O 0.14715 0.31616 0.54713 1.00000
  O5 O 0.28573 0.68151 0.48244 1.00000
  O6 O 0.78573 0.31849 0.51756 1.00000
  O7 O 0.95340 0.62568 0.73510 1.00000
  O8 O 0.45340 0.37432 0.26490 1.00000
  O9 O 0.96851 0.97187 0.41502 1.00000
  O10 O 0.46851 0.02813 0.58498 1.00000
  O11 O 0.45715 0.99244 0.17905 1.00000
  O12 O 0.95715 0.00756 0.82095 1.00000
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