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Rb2BaUO5

Alexandria ALEX

Alex-ID: agm005177845 · Space group: Immm (#71)

Alexandria Database API

Basic Information

Formula
Rb2BaUO5
Alex-ID
agm005177845
Elements
4
Sites
9
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
182.24
ų
Cell a
4.3216
Å
Cell b
6.2124
Å
Cell c
7.7713
Å
α angle
113.56
°
β angle
106.14
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb2BaUO5
Rb
2.00 · 22.2%
Ba
1.00 · 11.1%
U
1.00 · 11.1%
O
5.00 · 55.6%

Energy & Stability

Energy above hull
0.0261
eV/atom
Formation energy
-2.9969
eV/atom
Corrected total energy
-66.9092
eV
Raw total energy
-63.3977
eV

Electronic Structure

Indirect band gap
2.0061
eV
Direct band gap
2.0479
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D5_208_spg71

Decomposition

Rb4UO5 Ba3UO6 Rb2UO4

Computed at

2023-01-17 15:09:29.608102

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: agm005177845).

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 agm005177845
data_agm005177845
_cell_length_a     4.32155
_cell_length_b     6.21241
_cell_length_c     7.77130
_cell_angle_alpha  113.55953
_cell_angle_beta   106.14359
_cell_angle_gamma  90.00000
_cell_volume       182.23664
_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 0.22169 0.22169 0.44339 1.00000
  Rb2 Rb 0.77831 0.77831 0.55661 1.00000
  Ba1 Ba 0.00000 0.50000 0.00000 1.00000
  U1 U 0.50000 0.00000 0.00000 1.00000
  O1 O 0.60480 0.86508 0.20960 1.00000
  O2 O 0.39520 0.13492 0.79040 1.00000
  O3 O 0.39520 0.65549 0.79040 1.00000
  O4 O 0.60480 0.34451 0.20960 1.00000
  O5 O 0.00000 0.00000 0.00000 1.00000
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