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RbU2CoO8

Alexandria ALEX

Alex-ID: agm004901736 · Space group: C2/m (#12)

Basic Information

Formula
RbU2CoO8
Alex-ID
agm004901736
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
193.03
ų
Cell a
5.2648
Å
Cell b
5.2627
Å
Cell c
7.1269
Å
α angle
85.72
°
β angle
85.73
°
γ angle
79.16
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbU2CoO8
Rb
1.00 · 8.3%
U
2.00 · 16.7%
Co
1.00 · 8.3%
O
8.00 · 66.7%

Energy & Stability

Energy above hull
0.2297
eV/atom
Formation energy
-2.7819
eV/atom
Corrected total energy
-103.7159
eV
Raw total energy
-96.2235
eV

Electronic Structure

Indirect band gap
0.9654
eV
Direct band gap
0.9883
eV
DOS at Fermi level
-0.0364
Total magnetisation
2.0362
μB

Additional Information

Prototype ID

ABC2D8_299_spg10

Decomposition

Co3O4 Rb2U2O7 RbO12 UO3

Computed at

2023-01-01 22:23:37.030283

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: agm004901736).

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 agm004901736
data_agm004901736
_cell_length_a     5.26476
_cell_length_b     5.26274
_cell_length_c     7.12687
_cell_angle_alpha  85.72224
_cell_angle_beta   85.72527
_cell_angle_gamma  79.16378
_cell_volume       193.03367
_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 0.00000 0.00000 0.50000 1.00000
  U1 U 0.49357 0.49355 0.76139 1.00000
  U2 U 0.50643 0.50645 0.23861 1.00000
  Co1 Co 0.00000 0.00000 0.00000 1.00000
  O1 O 0.18658 0.78148 0.18551 1.00000
  O2 O 0.66328 0.66359 0.01248 1.00000
  O3 O 0.78170 0.18676 0.18549 1.00000
  O4 O 0.81342 0.21852 0.81449 1.00000
  O5 O 0.33672 0.33641 0.98752 1.00000
  O6 O 0.21830 0.81324 0.81451 1.00000
  O7 O 0.64930 0.64964 0.52978 1.00000
  O8 O 0.35070 0.35036 0.47022 1.00000
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